N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]propanamide

C19H18ClN3O3 — CID 17195562

IUPACN-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)NNC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClN3O3/c1-2-17(24)21-16-10-6-14(7-11-16)19(26)23-22-18(25)12-5-13-3-8-15(20)9-4-13/h3-12H,2H2,1H3,(H,21,24)(H,22,25)(H,23,26)/b12-5+
InChIKeyGTTKCYASBXGNAT-LFYBBSHMSA-N
MW371.82 g/mol
LogP3.16
Rot. Bonds5

About N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]propanamide

N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]propanamide (PubChem CID 17195562) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]propanamide
PubChem CID17195562
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC NameN-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)NNC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClN3O3/c1-2-17(24)21-16-10-6-14(7-11-16)19(26)23-22-18(25)12-5-13-3-8-15(20)9-4-13/h3-12H,2H2,1H3,(H,21,24)(H,22,25)(H,23,26)/b12-5+
InChIKeyGTTKCYASBXGNAT-LFYBBSHMSA-N
XLogP3.16
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide
CID 17195607
N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 17195599
4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoic acid
CID 3374526
3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide
CID 3264075
4-chloro-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 959776
N-[4-[[3-(2-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]propanamide
CID 5020772
N-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide
CID 35004982
N-(4-chlorophenyl)-4-[(E)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]ethenyl]benzamide
CID 134119182
N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3-methylbutoxy)benzohydrazide
CID 17195627
N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]-2-methylpropanamide
CID 17227294
N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide
CID 17195879
4-chloro-N'-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]benzohydrazide
CID 2741847

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]propanamide?
The IUPAC name of N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]propanamide (CID 17195562) is N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]propanamide?
The canonical SMILES for N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]propanamide is CCC(=O)Nc1ccc(C(=O)NNC(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]propanamide?
The InChIKey is GTTKCYASBXGNAT-LFYBBSHMSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c1-2-17(24)21-16-10-6-14(7-11-16)19(26)23-22-18(25)12-5-13-3-8-15(20)9-4-13/h3-12H,2H2,1H3,(H,21,24)(H,22,25)(H,23,26)/b12-5+.
What are the key properties of N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]propanamide?
N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]propanamide has a molecular weight of 371.82 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]propanamide is sourced from PubChem (CID 17195562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).