2-chloro-N-[N-(3,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide

C22H21ClN4O — CID 50773335

IUPAC2-chloro-N-[N-(3,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESCc1ccc(N/C(=N/Cc2ccncc2)NC(=O)c2ccccc2Cl)cc1C
InChIInChI=1S/C22H21ClN4O/c1-15-7-8-18(13-16(15)2)26-22(25-14-17-9-11-24-12-10-17)27-21(28)19-5-3-4-6-20(19)23/h3-13H,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyVVEPSWJMLWUKLU-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.75
Rot. Bonds4

About 2-chloro-N-[N-(3,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide

2-chloro-N-[N-(3,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50773335) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is 2-chloro-N-[N-(3,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[N-(3,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
PubChem CID50773335
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name2-chloro-N-[N-(3,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESCc1ccc(N/C(=N/Cc2ccncc2)NC(=O)c2ccccc2Cl)cc1C
InChIInChI=1S/C22H21ClN4O/c1-15-7-8-18(13-16(15)2)26-22(25-14-17-9-11-24-12-10-17)27-21(28)19-5-3-4-6-20(19)23/h3-13H,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyVVEPSWJMLWUKLU-UHFFFAOYSA-N
XLogP4.75
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate
CID 50771151
3-chloro-N-[N-(4-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771274
3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 46297959
N-[N-(2-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50771276
2-chloro-N-[2-(3,4-dimethylanilino)-2-oxoethyl]benzamide
CID 18891735
2-chloro-N-[4-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide
CID 2990559
3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773150
3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide
CID 50771285
N-(4-chloro-3-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 10021972
N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide
CID 50771102
3-methyl-N-[N-(2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771336
3,4-dimethyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818501

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[N-(3,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 2-chloro-N-[N-(3,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (CID 50773335) is 2-chloro-N-[N-(3,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[N-(3,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 2-chloro-N-[N-(3,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is Cc1ccc(N/C(=N/Cc2ccncc2)NC(=O)c2ccccc2Cl)cc1C.
What is the InChIKey of 2-chloro-N-[N-(3,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is VVEPSWJMLWUKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c1-15-7-8-18(13-16(15)2)26-22(25-14-17-9-11-24-12-10-17)27-21(28)19-5-3-4-6-20(19)23/h3-13H,14H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 2-chloro-N-[N-(3,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
2-chloro-N-[N-(3,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 392.89 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[N-(3,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50773335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).