N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-pyrrol-1-ylbenzamide

C20H16ClN3O — CID 4086901

IUPACN-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-pyrrol-1-ylbenzamide
SMILESO=C(NN=CC(Cl)=Cc1ccccc1)c1ccccc1-n1cccc1
InChIInChI=1S/C20H16ClN3O/c21-17(14-16-8-2-1-3-9-16)15-22-23-20(25)18-10-4-5-11-19(18)24-12-6-7-13-24/h1-15H,(H,23,25)
InChIKeyPUADAPWQYDMJDI-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.47
Rot. Bonds5

About N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-pyrrol-1-ylbenzamide

N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-pyrrol-1-ylbenzamide (PubChem CID 4086901) has the molecular formula C20H16ClN3O and a molecular weight of 349.82 g/mol. Its IUPAC name is N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-pyrrol-1-ylbenzamide
PubChem CID4086901
Molecular FormulaC20H16ClN3O
Molecular Weight349.82 g/mol
Exact Mass349.10
IUPAC NameN-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-pyrrol-1-ylbenzamide
SMILESO=C(NN=CC(Cl)=Cc1ccccc1)c1ccccc1-n1cccc1
InChIInChI=1S/C20H16ClN3O/c21-17(14-16-8-2-1-3-9-16)15-22-23-20(25)18-10-4-5-11-19(18)24-12-6-7-13-24/h1-15H,(H,23,25)
InChIKeyPUADAPWQYDMJDI-UHFFFAOYSA-N
XLogP4.47
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-pyrrol-1-ylbenzamide
CID 6025230
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-hydroxybenzamide
CID 4587352
N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-methylfuran-3-carboxamide
CID 6879712
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-4-fluorobenzamide
CID 3883707
N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-4-[(2E)-2-(2-chloro-3-phenylprop-2-enylidene)hydrazinyl]benzamide
CID 84582854
N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrrole-2-carboxamide
CID 9025596
N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]thiophene-2-carboxamide
CID 6861718
N-[(E)-anthracen-9-ylmethylideneamino]-2-pyrrol-1-ylbenzamide
CID 19659641
2-pyrrol-1-yl-N-(thiophen-2-ylmethylideneamino)benzamide
CID 1484943
[3-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3520322
N-[(Z)-(4-hydroxy-3-iodophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 137151823
N-[(2-chloro-6-fluorophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 1484920

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-pyrrol-1-ylbenzamide (CID 4086901) is N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-pyrrol-1-ylbenzamide is O=C(NN=CC(Cl)=Cc1ccccc1)c1ccccc1-n1cccc1.
What is the InChIKey of N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-pyrrol-1-ylbenzamide?
The InChIKey is PUADAPWQYDMJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O/c21-17(14-16-8-2-1-3-9-16)15-22-23-20(25)18-10-4-5-11-19(18)24-12-6-7-13-24/h1-15H,(H,23,25).
What are the key properties of N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-pyrrol-1-ylbenzamide?
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-pyrrol-1-ylbenzamide has a molecular weight of 349.82 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 4086901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).