3-chloro-N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]benzamide

C14H14ClN3O — CID 50855655

IUPAC3-chloro-N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]benzamide
SMILESCc1ccc(/C=N/NC(=O)c2cccc(Cl)c2)n1C
InChIInChI=1S/C14H14ClN3O/c1-10-6-7-13(18(10)2)9-16-17-14(19)11-4-3-5-12(15)8-11/h3-9H,1-2H3,(H,17,19)/b16-9+
InChIKeyKDCCSUGJGGRASN-CXUHLZMHSA-N
MW275.74 g/mol
LogP2.75
Rot. Bonds3

About 3-chloro-N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]benzamide

3-chloro-N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]benzamide (PubChem CID 50855655) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]benzamide
PubChem CID50855655
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name3-chloro-N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]benzamide
SMILESCc1ccc(/C=N/NC(=O)c2cccc(Cl)c2)n1C
InChIInChI=1S/C14H14ClN3O/c1-10-6-7-13(18(10)2)9-16-17-14(19)11-4-3-5-12(15)8-11/h3-9H,1-2H3,(H,17,19)/b16-9+
InChIKeyKDCCSUGJGGRASN-CXUHLZMHSA-N
XLogP2.75
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 52.75
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'}

Analyze 3-chloro-N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]-4-hydroxybenzamide
CID 50855653
3-chloro-N-[(E)-(1-methylimidazol-2-yl)methylideneamino]benzamide
CID 162738335
3-chloro-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 771424
N-[(Z)-benzylideneamino]-3-chlorobenzamide
CID 5409510
3-chloro-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 5404639
3-chloro-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 92851158
3-chloro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 691642
N-[(Z)-(1,5-dimethylpyrrol-2-yl)methylideneamino]furan-2-carboxamide
CID 50855634
3-chloro-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]benzamide
CID 5407459
3-chloro-N-[(2-methoxyphenyl)methylideneamino]benzamide
CID 913510
3-chloro-N-[(Z)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 5407450
3-chloro-N-[[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 774312

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]benzamide?
The IUPAC name of 3-chloro-N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]benzamide (CID 50855655) is 3-chloro-N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]benzamide?
The canonical SMILES for 3-chloro-N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]benzamide is Cc1ccc(/C=N/NC(=O)c2cccc(Cl)c2)n1C.
What is the InChIKey of 3-chloro-N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]benzamide?
The InChIKey is KDCCSUGJGGRASN-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-10-6-7-13(18(10)2)9-16-17-14(19)11-4-3-5-12(15)8-11/h3-9H,1-2H3,(H,17,19)/b16-9+.
What are the key properties of 3-chloro-N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]benzamide?
3-chloro-N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]benzamide has a molecular weight of 275.74 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 50855655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).