4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide

C22H21ClN4O — CID 50818156

IUPAC4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
SMILESCCc1ccc(N/C(=N/Cc2ccccn2)NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21ClN4O/c1-2-16-6-12-19(13-7-16)26-22(25-15-20-5-3-4-14-24-20)27-21(28)17-8-10-18(23)11-9-17/h3-14H,2,15H2,1H3,(H2,25,26,27,28)
InChIKeyRMKMUUNOBZYYTC-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.70
Rot. Bonds5

About 4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide

4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50818156) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is 4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
PubChem CID50818156
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
SMILESCCc1ccc(N/C(=N/Cc2ccccn2)NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21ClN4O/c1-2-16-6-12-19(13-7-16)26-22(25-15-20-5-3-4-14-24-20)27-21(28)17-8-10-18(23)11-9-17/h3-14H,2,15H2,1H3,(H2,25,26,27,28)
InChIKeyRMKMUUNOBZYYTC-UHFFFAOYSA-N
XLogP4.70
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.70
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

4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818421
N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide
CID 50818276
methyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate
CID 50818566
N-[N'-benzyl-N-(4-chlorophenyl)carbamimidoyl]benzamide
CID 139243347
3-methyl-N-[N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50817971
methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate
CID 50818417
N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50817965
4-ethoxy-N-[N-(4-ethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773412
N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50818035
3-methoxy-N-[N-phenyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818075
4-ethoxy-N-[N-(4-ethylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817728
N-[N-(3-chloro-2-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50818061

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide (CID 50818156) is 4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide is CCc1ccc(N/C(=N/Cc2ccccn2)NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is RMKMUUNOBZYYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c1-2-16-6-12-19(13-7-16)26-22(25-15-20-5-3-4-14-24-20)27-21(28)17-8-10-18(23)11-9-17/h3-14H,2,15H2,1H3,(H2,25,26,27,28).
What are the key properties of 4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide?
4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 392.89 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50818156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).