[(E)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(2-aminobutyl)-N-methylcarbamate

C27H39N3O2 — CID 176556984

IUPAC[(E)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(2-aminobutyl)-N-methylcarbamate
SMILESC/C=C(/OC(=O)N(C)CC(N)CC)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H39N3O2/c1-7-24(28)20-30(6)26(31)32-25(8-2)27(19-21(3)29(4)5,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h8-18,21,24H,7,19-20,28H2,1-6H3/b25-8+
InChIKeyYGSOWXLGCYPWAR-ZNLRHDTNSA-N
MW437.63 g/mol
LogP5.02
Rot. Bonds10

About [(E)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(2-aminobutyl)-N-methylcarbamate

[(E)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(2-aminobutyl)-N-methylcarbamate (PubChem CID 176556984) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is [(E)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(2-aminobutyl)-N-methylcarbamate.

Molecular Properties

Compound Name[(E)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(2-aminobutyl)-N-methylcarbamate
PubChem CID176556984
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name[(E)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(2-aminobutyl)-N-methylcarbamate
SMILESC/C=C(/OC(=O)N(C)CC(N)CC)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H39N3O2/c1-7-24(28)20-30(6)26(31)32-25(8-2)27(19-21(3)29(4)5,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h8-18,21,24H,7,19-20,28H2,1-6H3/b25-8+
InChIKeyYGSOWXLGCYPWAR-ZNLRHDTNSA-N
XLogP5.02
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(dimethylamino)-2,2-diphenylpentanamide
CID 51382597
6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide
CID 171389978
6-(dimethylamino)-4,4-diphenylheptan-3-one;ethane
CID 144673539
(E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid
CID 70524409
[(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(pyrrolidin-3-ylmethyl)carbamate
CID 176556954
[(E,6R)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[1-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]propan-2-yl]-N-methylcarbamate
CID 176556970
4-(dimethylamino)-2,2-diphenyl-N-propan-2-ylpentanamide;hydrochloride
CID 3032186
(7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one
CID 154665818
6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride
CID 122684376
[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-N-methyl-N-(5-oxo-4,4-diphenylheptan-2-yl)phosphonamidic acid
CID 143187382
(4S)-4-(dimethylamino)-1-(4-ethylphenyl)-2,2-diphenylpentan-1-one
CID 154665815
(4S)-4-(dimethylamino)-2,2-diphenyl-1-(3,4,5-trimethoxyphenyl)pentan-1-one
CID 154665977

Frequently Asked Questions

What is the IUPAC name of [(E)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(2-aminobutyl)-N-methylcarbamate?
The IUPAC name of [(E)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(2-aminobutyl)-N-methylcarbamate (CID 176556984) is [(E)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(2-aminobutyl)-N-methylcarbamate.
What is the SMILES notation for [(E)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(2-aminobutyl)-N-methylcarbamate?
The canonical SMILES for [(E)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(2-aminobutyl)-N-methylcarbamate is C/C=C(/OC(=O)N(C)CC(N)CC)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(2-aminobutyl)-N-methylcarbamate?
The InChIKey is YGSOWXLGCYPWAR-ZNLRHDTNSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-7-24(28)20-30(6)26(31)32-25(8-2)27(19-21(3)29(4)5,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h8-18,21,24H,7,19-20,28H2,1-6H3/b25-8+.
What are the key properties of [(E)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(2-aminobutyl)-N-methylcarbamate?
[(E)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(2-aminobutyl)-N-methylcarbamate has a molecular weight of 437.63 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(2-aminobutyl)-N-methylcarbamate is sourced from PubChem (CID 176556984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).