N-(1,2-diphenylethyl)-3-(3-heptoxyphenyl)prop-2-enamide

C30H35NO2 — CID 54040170

IUPACN-(1,2-diphenylethyl)-3-(3-heptoxyphenyl)prop-2-enamide
SMILESCCCCCCCOc1cccc(C=CC(=O)NC(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H35NO2/c1-2-3-4-5-12-22-33-28-19-13-16-26(23-28)20-21-30(32)31-29(27-17-10-7-11-18-27)24-25-14-8-6-9-15-25/h6-11,13-21,23,29H,2-5,12,22,24H2,1H3,(H,31,32)
InChIKeyLLTJCMXTANSXML-UHFFFAOYSA-N
MW441.62 g/mol
LogP7.15
Rot. Bonds13

About N-(1,2-diphenylethyl)-3-(3-heptoxyphenyl)prop-2-enamide

N-(1,2-diphenylethyl)-3-(3-heptoxyphenyl)prop-2-enamide (PubChem CID 54040170) has the molecular formula C30H35NO2 and a molecular weight of 441.62 g/mol. Its IUPAC name is N-(1,2-diphenylethyl)-3-(3-heptoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,2-diphenylethyl)-3-(3-heptoxyphenyl)prop-2-enamide
PubChem CID54040170
Molecular FormulaC30H35NO2
Molecular Weight441.62 g/mol
Exact Mass441.27
IUPAC NameN-(1,2-diphenylethyl)-3-(3-heptoxyphenyl)prop-2-enamide
SMILESCCCCCCCOc1cccc(C=CC(=O)NC(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H35NO2/c1-2-3-4-5-12-22-33-28-19-13-16-26(23-28)20-21-30(32)31-29(27-17-10-7-11-18-27)24-25-14-8-6-9-15-25/h6-11,13-21,23,29H,2-5,12,22,24H2,1H3,(H,31,32)
InChIKeyLLTJCMXTANSXML-UHFFFAOYSA-N
XLogP7.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-diphenylethyl)-3-(3-heptoxyphenyl)prop-2-enamide?
The IUPAC name of N-(1,2-diphenylethyl)-3-(3-heptoxyphenyl)prop-2-enamide (CID 54040170) is N-(1,2-diphenylethyl)-3-(3-heptoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(1,2-diphenylethyl)-3-(3-heptoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(1,2-diphenylethyl)-3-(3-heptoxyphenyl)prop-2-enamide is CCCCCCCOc1cccc(C=CC(=O)NC(Cc2ccccc2)c2ccccc2)c1.
What is the InChIKey of N-(1,2-diphenylethyl)-3-(3-heptoxyphenyl)prop-2-enamide?
The InChIKey is LLTJCMXTANSXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO2/c1-2-3-4-5-12-22-33-28-19-13-16-26(23-28)20-21-30(32)31-29(27-17-10-7-11-18-27)24-25-14-8-6-9-15-25/h6-11,13-21,23,29H,2-5,12,22,24H2,1H3,(H,31,32).
What are the key properties of N-(1,2-diphenylethyl)-3-(3-heptoxyphenyl)prop-2-enamide?
N-(1,2-diphenylethyl)-3-(3-heptoxyphenyl)prop-2-enamide has a molecular weight of 441.62 g/mol, XLogP of 7.15, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-diphenylethyl)-3-(3-heptoxyphenyl)prop-2-enamide is sourced from PubChem (CID 54040170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).