tert-butyl N-[2-[[(2E,4E)-6-amino-5-methoxy-7-methylnona-2,4,6-trien-3-yl]-ethylamino]ethyl]-N-methylcarbamate

C21H39N3O3 — CID 168888301

IUPACtert-butyl N-[2-[[(2E,4E)-6-amino-5-methoxy-7-methylnona-2,4,6-trien-3-yl]-ethylamino]ethyl]-N-methylcarbamate
SMILESC/C=C(\C=C(\OC)C(N)=C(C)CC)N(CC)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H39N3O3/c1-10-16(4)19(22)18(26-9)15-17(11-2)24(12-3)14-13-23(8)20(25)27-21(5,6)7/h11,15H,10,12-14,22H2,1-9H3/b17-11+,18-15+,19-16?
InChIKeyBHSSYLGHCCNYQQ-YGOBHFHGSA-N
MW381.56 g/mol
LogP4.25
Rot. Bonds9

About tert-butyl N-[2-[[(2E,4E)-6-amino-5-methoxy-7-methylnona-2,4,6-trien-3-yl]-ethylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[(2E,4E)-6-amino-5-methoxy-7-methylnona-2,4,6-trien-3-yl]-ethylamino]ethyl]-N-methylcarbamate (PubChem CID 168888301) has the molecular formula C21H39N3O3 and a molecular weight of 381.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2E,4E)-6-amino-5-methoxy-7-methylnona-2,4,6-trien-3-yl]-ethylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2E,4E)-6-amino-5-methoxy-7-methylnona-2,4,6-trien-3-yl]-ethylamino]ethyl]-N-methylcarbamate
PubChem CID168888301
Molecular FormulaC21H39N3O3
Molecular Weight381.56 g/mol
Exact Mass381.30
IUPAC Nametert-butyl N-[2-[[(2E,4E)-6-amino-5-methoxy-7-methylnona-2,4,6-trien-3-yl]-ethylamino]ethyl]-N-methylcarbamate
SMILESC/C=C(\C=C(\OC)C(N)=C(C)CC)N(CC)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H39N3O3/c1-10-16(4)19(22)18(26-9)15-17(11-2)24(12-3)14-13-23(8)20(25)27-21(5,6)7/h11,15H,10,12-14,22H2,1-9H3/b17-11+,18-15+,19-16?
InChIKeyBHSSYLGHCCNYQQ-YGOBHFHGSA-N
XLogP4.25
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate
CID 169115091
tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate
CID 171095002

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2E,4E)-6-amino-5-methoxy-7-methylnona-2,4,6-trien-3-yl]-ethylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[(2E,4E)-6-amino-5-methoxy-7-methylnona-2,4,6-trien-3-yl]-ethylamino]ethyl]-N-methylcarbamate (CID 168888301) is tert-butyl N-[2-[[(2E,4E)-6-amino-5-methoxy-7-methylnona-2,4,6-trien-3-yl]-ethylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2E,4E)-6-amino-5-methoxy-7-methylnona-2,4,6-trien-3-yl]-ethylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(2E,4E)-6-amino-5-methoxy-7-methylnona-2,4,6-trien-3-yl]-ethylamino]ethyl]-N-methylcarbamate is C/C=C(\C=C(\OC)C(N)=C(C)CC)N(CC)CCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(2E,4E)-6-amino-5-methoxy-7-methylnona-2,4,6-trien-3-yl]-ethylamino]ethyl]-N-methylcarbamate?
The InChIKey is BHSSYLGHCCNYQQ-YGOBHFHGSA-N. The full InChI is InChI=1S/C21H39N3O3/c1-10-16(4)19(22)18(26-9)15-17(11-2)24(12-3)14-13-23(8)20(25)27-21(5,6)7/h11,15H,10,12-14,22H2,1-9H3/b17-11+,18-15+,19-16?.
What are the key properties of tert-butyl N-[2-[[(2E,4E)-6-amino-5-methoxy-7-methylnona-2,4,6-trien-3-yl]-ethylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[(2E,4E)-6-amino-5-methoxy-7-methylnona-2,4,6-trien-3-yl]-ethylamino]ethyl]-N-methylcarbamate has a molecular weight of 381.56 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2E,4E)-6-amino-5-methoxy-7-methylnona-2,4,6-trien-3-yl]-ethylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 168888301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).