N-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide

C20H20ClN3O3 — CID 35004982

IUPACN-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NCCNC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H20ClN3O3/c1-14(25)24-18-9-2-15(3-10-18)4-11-19(26)22-12-13-23-20(27)16-5-7-17(21)8-6-16/h2-11H,12-13H2,1H3,(H,22,26)(H,23,27)(H,24,25)/b11-4+
InChIKeyZUZGAFXRPBAKIK-NYYWCZLTSA-N
MW385.85 g/mol
LogP2.86
Rot. Bonds7

About N-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide

N-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide (PubChem CID 35004982) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is N-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide
PubChem CID35004982
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC NameN-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NCCNC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H20ClN3O3/c1-14(25)24-18-9-2-15(3-10-18)4-11-19(26)22-12-13-23-20(27)16-5-7-17(21)8-6-16/h2-11H,12-13H2,1H3,(H,22,26)(H,23,27)(H,24,25)/b11-4+
InChIKeyZUZGAFXRPBAKIK-NYYWCZLTSA-N
XLogP2.86
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

(E)-3-(4-acetamidophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 51339871
4-[(E)-3-(4-acetamidoanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040656
N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]propanamide
CID 17195562
N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide
CID 39580126
4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-propylbenzamide
CID 17218767
N-(4-chlorophenyl)-4-[(E)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]ethenyl]benzamide
CID 134119182
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 40580455
4-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)benzamide
CID 91650936
4-[3-(4-acetamidophenyl)prop-2-enoylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 126807088
4-[(E)-3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002699
(E)-3-(4-acetamidophenyl)-N-[(3-chlorophenyl)methyl]prop-2-enamide
CID 51333626
4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide
CID 17195607

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide?
The IUPAC name of N-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide (CID 35004982) is N-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide?
The canonical SMILES for N-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide is CC(=O)Nc1ccc(/C=C/C(=O)NCCNC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide?
The InChIKey is ZUZGAFXRPBAKIK-NYYWCZLTSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-14(25)24-18-9-2-15(3-10-18)4-11-19(26)22-12-13-23-20(27)16-5-7-17(21)8-6-16/h2-11H,12-13H2,1H3,(H,22,26)(H,23,27)(H,24,25)/b11-4+.
What are the key properties of N-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide?
N-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide has a molecular weight of 385.85 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide is sourced from PubChem (CID 35004982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).