3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-methoxy-N-propan-2-ylpropan-1-amine;(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol;[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] N-[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-N-propan-2-ylcarbamate

C78H126N2O9 — CID 169430772

IUPAC3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-methoxy-N-propan-2-ylpropan-1-amine;(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol;[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] N-[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-N-propan-2-ylcarbamate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO.CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)N(CC(O)COc1ccc(CCOCC2CC2)cc1)C(C)C.COC(CNC(C)C)COc1ccc(CCOCC2CC2)cc1
InChIInChI=1S/C39H61NO5.C20H34O.C19H31NO3/c1-30(2)11-8-12-32(5)13-9-14-33(6)15-10-16-34(7)23-26-44-39(42)40(31(3)4)27-37(41)29-45-38-21-19-35(20-22-38)24-25-43-28-36-17-18-36;1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21;1-15(2)20-12-19(21-3)14-23-18-8-6-16(7-9-18)10-11-22-13-17-4-5-17/h11,13,15,19-23,31,36-37,41H,8-10,12,14,16-18,24-29H2,1-7H3;9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3;6-9,15,17,19-20H,4-5,10-14H2,1-3H3/b32-13+,33-15+,34-23+;18-11+,19-13+,20-15+;
InChIKeyVVYODWFKOBBAHS-JEEAETESSA-N
MW1235.87 g/mol
LogP18.56
Rot. Bonds44

About 3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-methoxy-N-propan-2-ylpropan-1-amine;(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol;[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] N-[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-N-propan-2-ylcarbamate

3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-methoxy-N-propan-2-ylpropan-1-amine;(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol;[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] N-[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-N-propan-2-ylcarbamate (PubChem CID 169430772) has the molecular formula C78H126N2O9 and a molecular weight of 1235.87 g/mol. Its IUPAC name is 3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-methoxy-N-propan-2-ylpropan-1-amine;(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol;[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] N-[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-methoxy-N-propan-2-ylpropan-1-amine;(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol;[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] N-[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-N-propan-2-ylcarbamate
PubChem CID169430772
Molecular FormulaC78H126N2O9
Molecular Weight1235.87 g/mol
Exact Mass1234.95
IUPAC Name3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-methoxy-N-propan-2-ylpropan-1-amine;(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol;[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] N-[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-N-propan-2-ylcarbamate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO.CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)N(CC(O)COc1ccc(CCOCC2CC2)cc1)C(C)C.COC(CNC(C)C)COc1ccc(CCOCC2CC2)cc1
InChIInChI=1S/C39H61NO5.C20H34O.C19H31NO3/c1-30(2)11-8-12-32(5)13-9-14-33(6)15-10-16-34(7)23-26-44-39(42)40(31(3)4)27-37(41)29-45-38-21-19-35(20-22-38)24-25-43-28-36-17-18-36;1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21;1-15(2)20-12-19(21-3)14-23-18-8-6-16(7-9-18)10-11-22-13-17-4-5-17/h11,13,15,19-23,31,36-37,41H,8-10,12,14,16-18,24-29H2,1-7H3;9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3;6-9,15,17,19-20H,4-5,10-14H2,1-3H3/b32-13+,33-15+,34-23+;18-11+,19-13+,20-15+;
InChIKeyVVYODWFKOBBAHS-JEEAETESSA-N
XLogP18.56
TPSA128.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001235.87
LogP ≤ 518.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-methoxy-N-propan-2-ylpropan-1-amine;(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol;[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] N-[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-N-propan-2-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-methoxy-N-propan-2-ylpropan-1-amine;(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol;[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] N-[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-N-propan-2-ylcarbamate?
The IUPAC name of 3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-methoxy-N-propan-2-ylpropan-1-amine;(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol;[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] N-[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-N-propan-2-ylcarbamate (CID 169430772) is 3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-methoxy-N-propan-2-ylpropan-1-amine;(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol;[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] N-[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for 3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-methoxy-N-propan-2-ylpropan-1-amine;(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol;[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] N-[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-N-propan-2-ylcarbamate?
The canonical SMILES for 3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-methoxy-N-propan-2-ylpropan-1-amine;(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol;[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] N-[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-N-propan-2-ylcarbamate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO.CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)N(CC(O)COc1ccc(CCOCC2CC2)cc1)C(C)C.COC(CNC(C)C)COc1ccc(CCOCC2CC2)cc1.
What is the InChIKey of 3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-methoxy-N-propan-2-ylpropan-1-amine;(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol;[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] N-[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-N-propan-2-ylcarbamate?
The InChIKey is VVYODWFKOBBAHS-JEEAETESSA-N. The full InChI is InChI=1S/C39H61NO5.C20H34O.C19H31NO3/c1-30(2)11-8-12-32(5)13-9-14-33(6)15-10-16-34(7)23-26-44-39(42)40(31(3)4)27-37(41)29-45-38-21-19-35(20-22-38)24-25-43-28-36-17-18-36;1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21;1-15(2)20-12-19(21-3)14-23-18-8-6-16(7-9-18)10-11-22-13-17-4-5-17/h11,13,15,19-23,31,36-37,41H,8-10,12,14,16-18,24-29H2,1-7H3;9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3;6-9,15,17,19-20H,4-5,10-14H2,1-3H3/b32-13+,33-15+,34-23+;18-11+,19-13+,20-15+;.
What are the key properties of 3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-methoxy-N-propan-2-ylpropan-1-amine;(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol;[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] N-[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-N-propan-2-ylcarbamate?
3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-methoxy-N-propan-2-ylpropan-1-amine;(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol;[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] N-[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-N-propan-2-ylcarbamate has a molecular weight of 1235.87 g/mol, XLogP of 18.56, 44 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-methoxy-N-propan-2-ylpropan-1-amine;(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol;[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] N-[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 169430772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).