ethane;1-(1-ethoxyethenyl)-4-ethylpiperidine;(3Z)-2-methylhexa-1,3-diene;(1R)-5-(2-methylpropyl)-N-prop-1-en-2-yl-6-(4-pyrrolidin-1-ylbutyl)cyclohepta-2,3,5-trien-1-amine;propane

C45H83N3O — CID 142562678

IUPACethane;1-(1-ethoxyethenyl)-4-ethylpiperidine;(3Z)-2-methylhexa-1,3-diene;(1R)-5-(2-methylpropyl)-N-prop-1-en-2-yl-6-(4-pyrrolidin-1-ylbutyl)cyclohepta-2,3,5-trien-1-amine;propane
SMILESC=C(C)/C=C\CC.C=C(C)N[C@H]1C=C=CC(CC(C)C)=C(CCCCN2CCCC2)C1.C=C(OCC)N1CCC(CC)CC1.CC.CCC
InChIInChI=1S/C22H36N2.C11H21NO.C7H12.C3H8.C2H6/c1-18(2)16-20-11-9-12-22(23-19(3)4)17-21(20)10-5-6-13-24-14-7-8-15-24;1-4-11-6-8-12(9-7-11)10(3)13-5-2;1-4-5-6-7(2)3;1-3-2;1-2/h11-12,18,22-23H,3,5-8,10,13-17H2,1-2,4H3;11H,3-9H2,1-2H3;5-6H,2,4H2,1,3H3;3H2,1-2H3;1-2H3/b;;6-5-;;/t22-;;;;/m0..../s1
InChIKeyRTOMMCQQXWIXJN-MXHQDMRVSA-N
MW682.18 g/mol
LogP12.79
Rot. Bonds15

About ethane;1-(1-ethoxyethenyl)-4-ethylpiperidine;(3Z)-2-methylhexa-1,3-diene;(1R)-5-(2-methylpropyl)-N-prop-1-en-2-yl-6-(4-pyrrolidin-1-ylbutyl)cyclohepta-2,3,5-trien-1-amine;propane

ethane;1-(1-ethoxyethenyl)-4-ethylpiperidine;(3Z)-2-methylhexa-1,3-diene;(1R)-5-(2-methylpropyl)-N-prop-1-en-2-yl-6-(4-pyrrolidin-1-ylbutyl)cyclohepta-2,3,5-trien-1-amine;propane (PubChem CID 142562678) has the molecular formula C45H83N3O and a molecular weight of 682.18 g/mol. Its IUPAC name is ethane;1-(1-ethoxyethenyl)-4-ethylpiperidine;(3Z)-2-methylhexa-1,3-diene;(1R)-5-(2-methylpropyl)-N-prop-1-en-2-yl-6-(4-pyrrolidin-1-ylbutyl)cyclohepta-2,3,5-trien-1-amine;propane.

Molecular Properties

Compound Nameethane;1-(1-ethoxyethenyl)-4-ethylpiperidine;(3Z)-2-methylhexa-1,3-diene;(1R)-5-(2-methylpropyl)-N-prop-1-en-2-yl-6-(4-pyrrolidin-1-ylbutyl)cyclohepta-2,3,5-trien-1-amine;propane
PubChem CID142562678
Molecular FormulaC45H83N3O
Molecular Weight682.18 g/mol
Exact Mass681.65
IUPAC Nameethane;1-(1-ethoxyethenyl)-4-ethylpiperidine;(3Z)-2-methylhexa-1,3-diene;(1R)-5-(2-methylpropyl)-N-prop-1-en-2-yl-6-(4-pyrrolidin-1-ylbutyl)cyclohepta-2,3,5-trien-1-amine;propane
SMILESC=C(C)/C=C\CC.C=C(C)N[C@H]1C=C=CC(CC(C)C)=C(CCCCN2CCCC2)C1.C=C(OCC)N1CCC(CC)CC1.CC.CCC
InChIInChI=1S/C22H36N2.C11H21NO.C7H12.C3H8.C2H6/c1-18(2)16-20-11-9-12-22(23-19(3)4)17-21(20)10-5-6-13-24-14-7-8-15-24;1-4-11-6-8-12(9-7-11)10(3)13-5-2;1-4-5-6-7(2)3;1-3-2;1-2/h11-12,18,22-23H,3,5-8,10,13-17H2,1-2,4H3;11H,3-9H2,1-2H3;5-6H,2,4H2,1,3H3;3H2,1-2H3;1-2H3/b;;6-5-;;/t22-;;;;/m0..../s1
InChIKeyRTOMMCQQXWIXJN-MXHQDMRVSA-N
XLogP12.79
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.18
LogP ≤ 512.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;1-(1-ethoxyethenyl)-4-ethylpiperidine;(3Z)-2-methylhexa-1,3-diene;(1R)-5-(2-methylpropyl)-N-prop-1-en-2-yl-6-(4-pyrrolidin-1-ylbutyl)cyclohepta-2,3,5-trien-1-amine;propane with MolForge

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Related Compounds

but-1-ene;ethane;(3Z)-hexa-1,3,5-triene;(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine;propane;prop-1-ene
CID 142935481
(9E)-N-[(1E,3Z,7E)-7-ethoxy-5-methyldeca-1,3,7-trienyl]-13-(piperidin-4-ylmethyl)-11-azabicyclo[8.4.1]pentadeca-2,4,9,12-tetraen-6-amine
CID 173808905
(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine
CID 142935482

Frequently Asked Questions

What is the IUPAC name of ethane;1-(1-ethoxyethenyl)-4-ethylpiperidine;(3Z)-2-methylhexa-1,3-diene;(1R)-5-(2-methylpropyl)-N-prop-1-en-2-yl-6-(4-pyrrolidin-1-ylbutyl)cyclohepta-2,3,5-trien-1-amine;propane?
The IUPAC name of ethane;1-(1-ethoxyethenyl)-4-ethylpiperidine;(3Z)-2-methylhexa-1,3-diene;(1R)-5-(2-methylpropyl)-N-prop-1-en-2-yl-6-(4-pyrrolidin-1-ylbutyl)cyclohepta-2,3,5-trien-1-amine;propane (CID 142562678) is ethane;1-(1-ethoxyethenyl)-4-ethylpiperidine;(3Z)-2-methylhexa-1,3-diene;(1R)-5-(2-methylpropyl)-N-prop-1-en-2-yl-6-(4-pyrrolidin-1-ylbutyl)cyclohepta-2,3,5-trien-1-amine;propane.
What is the SMILES notation for ethane;1-(1-ethoxyethenyl)-4-ethylpiperidine;(3Z)-2-methylhexa-1,3-diene;(1R)-5-(2-methylpropyl)-N-prop-1-en-2-yl-6-(4-pyrrolidin-1-ylbutyl)cyclohepta-2,3,5-trien-1-amine;propane?
The canonical SMILES for ethane;1-(1-ethoxyethenyl)-4-ethylpiperidine;(3Z)-2-methylhexa-1,3-diene;(1R)-5-(2-methylpropyl)-N-prop-1-en-2-yl-6-(4-pyrrolidin-1-ylbutyl)cyclohepta-2,3,5-trien-1-amine;propane is C=C(C)/C=C\CC.C=C(C)N[C@H]1C=C=CC(CC(C)C)=C(CCCCN2CCCC2)C1.C=C(OCC)N1CCC(CC)CC1.CC.CCC.
What is the InChIKey of ethane;1-(1-ethoxyethenyl)-4-ethylpiperidine;(3Z)-2-methylhexa-1,3-diene;(1R)-5-(2-methylpropyl)-N-prop-1-en-2-yl-6-(4-pyrrolidin-1-ylbutyl)cyclohepta-2,3,5-trien-1-amine;propane?
The InChIKey is RTOMMCQQXWIXJN-MXHQDMRVSA-N. The full InChI is InChI=1S/C22H36N2.C11H21NO.C7H12.C3H8.C2H6/c1-18(2)16-20-11-9-12-22(23-19(3)4)17-21(20)10-5-6-13-24-14-7-8-15-24;1-4-11-6-8-12(9-7-11)10(3)13-5-2;1-4-5-6-7(2)3;1-3-2;1-2/h11-12,18,22-23H,3,5-8,10,13-17H2,1-2,4H3;11H,3-9H2,1-2H3;5-6H,2,4H2,1,3H3;3H2,1-2H3;1-2H3/b;;6-5-;;/t22-;;;;/m0..../s1.
What are the key properties of ethane;1-(1-ethoxyethenyl)-4-ethylpiperidine;(3Z)-2-methylhexa-1,3-diene;(1R)-5-(2-methylpropyl)-N-prop-1-en-2-yl-6-(4-pyrrolidin-1-ylbutyl)cyclohepta-2,3,5-trien-1-amine;propane?
ethane;1-(1-ethoxyethenyl)-4-ethylpiperidine;(3Z)-2-methylhexa-1,3-diene;(1R)-5-(2-methylpropyl)-N-prop-1-en-2-yl-6-(4-pyrrolidin-1-ylbutyl)cyclohepta-2,3,5-trien-1-amine;propane has a molecular weight of 682.18 g/mol, XLogP of 12.79, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(1-ethoxyethenyl)-4-ethylpiperidine;(3Z)-2-methylhexa-1,3-diene;(1R)-5-(2-methylpropyl)-N-prop-1-en-2-yl-6-(4-pyrrolidin-1-ylbutyl)cyclohepta-2,3,5-trien-1-amine;propane is sourced from PubChem (CID 142562678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).