N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(prop-2-enoylamino)benzamide

C27H27N3O3 — CID 167864313

IUPACN-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)N(Cc2ccccc2)C(C)c2cccc(NC(C)=O)c2)c1
InChIInChI=1S/C27H27N3O3/c1-4-26(32)29-25-15-9-13-23(17-25)27(33)30(18-21-10-6-5-7-11-21)19(2)22-12-8-14-24(16-22)28-20(3)31/h4-17,19H,1,18H2,2-3H3,(H,28,31)(H,29,32)
InChIKeyGSDFVOOEHLBOAZ-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.17
Rot. Bonds8

About N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(prop-2-enoylamino)benzamide

N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(prop-2-enoylamino)benzamide (PubChem CID 167864313) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(prop-2-enoylamino)benzamide
PubChem CID167864313
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC NameN-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)N(Cc2ccccc2)C(C)c2cccc(NC(C)=O)c2)c1
InChIInChI=1S/C27H27N3O3/c1-4-26(32)29-25-15-9-13-23(17-25)27(33)30(18-21-10-6-5-7-11-21)19(2)22-12-8-14-24(16-22)28-20(3)31/h4-17,19H,1,18H2,2-3H3,(H,28,31)(H,29,32)
InChIKeyGSDFVOOEHLBOAZ-UHFFFAOYSA-N
XLogP5.17
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-methylbutanamide
CID 55505497
(E)-N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-phenylprop-2-enamide
CID 16583449
N-[(1S)-1-(3-acetamidophenyl)ethyl]-N-benzyl-2-(2-methoxyphenyl)acetamide
CID 30126182
N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 16611716
N,N-diethyl-3-(prop-2-enoylamino)benzamide
CID 43616413
N-[(1R)-1-(3-acetamidophenyl)ethyl]-N-benzyl-2-(2,3-dimethylphenoxy)acetamide
CID 41046714
N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(2-oxo-1-pyridinyl)propanamide
CID 86979589
N-benzyl-N-butan-2-yl-3-(propan-2-ylcarbamoylamino)benzamide
CID 56536452
N-[3-[hydroxy(phenyl)methyl]phenyl]prop-2-enamide
CID 139541646
2-[[(1S)-1-(3-acetamidophenyl)ethyl]-benzylamino]-N-prop-2-ynylacetamide
CID 51932586
N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 55504888
N-[1-(2,6-difluorophenyl)ethyl]-N-methyl-3-(prop-2-enoylamino)benzamide
CID 166412002

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(prop-2-enoylamino)benzamide (CID 167864313) is N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1cccc(C(=O)N(Cc2ccccc2)C(C)c2cccc(NC(C)=O)c2)c1.
What is the InChIKey of N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(prop-2-enoylamino)benzamide?
The InChIKey is GSDFVOOEHLBOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-4-26(32)29-25-15-9-13-23(17-25)27(33)30(18-21-10-6-5-7-11-21)19(2)22-12-8-14-24(16-22)28-20(3)31/h4-17,19H,1,18H2,2-3H3,(H,28,31)(H,29,32).
What are the key properties of N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(prop-2-enoylamino)benzamide?
N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(prop-2-enoylamino)benzamide has a molecular weight of 441.53 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 167864313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).