N-[N-(4-chloro-2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide

C23H23ClN4O3 — CID 46297976

IUPACN-[N-(4-chloro-2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/C(=N\Cc2ccncc2)Nc2ccc(Cl)cc2C)c1
InChIInChI=1S/C23H23ClN4O3/c1-15-10-18(24)4-5-21(15)27-23(26-14-16-6-8-25-9-7-16)28-22(29)17-11-19(30-2)13-20(12-17)31-3/h4-13H,14H2,1-3H3,(H2,26,27,28,29)
InChIKeyUGAWJQHFPXIIPL-UHFFFAOYSA-N
MW438.92 g/mol
LogP4.46
Rot. Bonds6

About N-[N-(4-chloro-2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide

N-[N-(4-chloro-2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide (PubChem CID 46297976) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is N-[N-(4-chloro-2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[N-(4-chloro-2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
PubChem CID46297976
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC NameN-[N-(4-chloro-2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/C(=N\Cc2ccncc2)Nc2ccc(Cl)cc2C)c1
InChIInChI=1S/C23H23ClN4O3/c1-15-10-18(24)4-5-21(15)27-23(26-14-16-6-8-25-9-7-16)28-22(29)17-11-19(30-2)13-20(12-17)31-3/h4-13H,14H2,1-3H3,(H2,26,27,28,29)
InChIKeyUGAWJQHFPXIIPL-UHFFFAOYSA-N
XLogP4.46
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[N-(2,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50773414
N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 46297972
3,5-dimethoxy-N-[N'-(pyridin-4-ylmethyl)-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]benzamide
CID 50771349
N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-fluoro-4-methylbenzamide
CID 50771395
N-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50819371
4-cyano-N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771172
3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide
CID 50771285
N-[N-(2-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50771276
3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773127
3-methyl-N-[N-(2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771336
3-chloro-N-[N-(4-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771274
N-[N-(5-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50817579

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-chloro-2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[N-(4-chloro-2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide (CID 46297976) is N-[N-(4-chloro-2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[N-(4-chloro-2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[N-(4-chloro-2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N/C(=N\Cc2ccncc2)Nc2ccc(Cl)cc2C)c1.
What is the InChIKey of N-[N-(4-chloro-2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide?
The InChIKey is UGAWJQHFPXIIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-15-10-18(24)4-5-21(15)27-23(26-14-16-6-8-25-9-7-16)28-22(29)17-11-19(30-2)13-20(12-17)31-3/h4-13H,14H2,1-3H3,(H2,26,27,28,29).
What are the key properties of N-[N-(4-chloro-2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide?
N-[N-(4-chloro-2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide has a molecular weight of 438.92 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4-chloro-2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 46297976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).