3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide

C19H19ClN2O2 — CID 17197560

IUPAC3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H19ClN2O2/c1-13(2)21-19(24)15-4-3-5-17(12-15)22-18(23)11-8-14-6-9-16(20)10-7-14/h3-13H,1-2H3,(H,21,24)(H,22,23)/b11-8+
InChIKeyQLJAYYWJSGHMSG-DHZHZOJOSA-N
MW342.83 g/mol
LogP4.13
Rot. Bonds5

About 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide

3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide (PubChem CID 17197560) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
PubChem CID17197560
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Name3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H19ClN2O2/c1-13(2)21-19(24)15-4-3-5-17(12-15)22-18(23)11-8-14-6-9-16(20)10-7-14/h3-13H,1-2H3,(H,21,24)(H,22,23)/b11-8+
InChIKeyQLJAYYWJSGHMSG-DHZHZOJOSA-N
XLogP4.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491
3-[(4-chlorophenyl)carbamoylamino]-N-propan-2-ylbenzamide
CID 17197361
N-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide
CID 17197071
3-(4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 692427
(E)-3-(4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 692428
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167994
3-[[2-(4-chlorophenyl)acetyl]amino]-N-propan-2-ylbenzamide
CID 17197433
(E)-3-(4-chlorophenyl)-N-[3-(difluoromethoxy)phenyl]prop-2-enamide
CID 2318357
methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 31524849
N-(3-chloro-4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 26166587
N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
CID 39678520
methyl 4-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]benzoate
CID 40632540

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide (CID 17197560) is 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide?
The InChIKey is QLJAYYWJSGHMSG-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c1-13(2)21-19(24)15-4-3-5-17(12-15)22-18(23)11-8-14-6-9-16(20)10-7-14/h3-13H,1-2H3,(H,21,24)(H,22,23)/b11-8+.
What are the key properties of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide?
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide has a molecular weight of 342.83 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 17197560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).