3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide

C18H17ClN2O2 — CID 108571411

IUPAC3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
SMILESO=C(/C=C/c1ccccc1)NCCNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2O2/c19-16-8-4-7-15(13-16)18(23)21-12-11-20-17(22)10-9-14-5-2-1-3-6-14/h1-10,13H,11-12H2,(H,20,22)(H,21,23)/b10-9+
InChIKeyPSIXBSMEJRPGAP-MDZDMXLPSA-N
MW328.80 g/mol
LogP2.90
Rot. Bonds6

About 3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide

3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide (PubChem CID 108571411) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
PubChem CID108571411
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
SMILESO=C(/C=C/c1ccccc1)NCCNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2O2/c19-16-8-4-7-15(13-16)18(23)21-12-11-20-17(22)10-9-14-5-2-1-3-6-14/h1-10,13H,11-12H2,(H,20,22)(H,21,23)/b10-9+
InChIKeyPSIXBSMEJRPGAP-MDZDMXLPSA-N
XLogP2.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.90
H-Bond Donors ≤ 52
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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Related Compounds

3-fluoro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108574693
3-chloro-N'-[(Z)-3-phenylprop-2-enoyl]benzohydrazide
CID 2166903
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
3,4,5-trihydroxy-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108571729
(E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide
CID 6167041
3-chloro-N-[[(1Z,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]benzamide
CID 92859984
4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid
CID 74868291
(E)-3-(3-chlorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482873
3-chloro-N-(2-hydroxyethyl)benzamide
CID 2181761
N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide
CID 39580126
N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]pyridine-2-carboxamide
CID 108574860
N-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide
CID 53245425

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide (CID 108571411) is 3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide is O=C(/C=C/c1ccccc1)NCCNC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide?
The InChIKey is PSIXBSMEJRPGAP-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c19-16-8-4-7-15(13-16)18(23)21-12-11-20-17(22)10-9-14-5-2-1-3-6-14/h1-10,13H,11-12H2,(H,20,22)(H,21,23)/b10-9+.
What are the key properties of 3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide?
3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide has a molecular weight of 328.80 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide is sourced from PubChem (CID 108571411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).