4-cyano-N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide

C23H21N5O3 — CID 50771172

IUPAC4-cyano-N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESCOc1cc(N/C(=N/Cc2ccncc2)NC(=O)c2ccc(C#N)cc2)cc(OC)c1
InChIInChI=1S/C23H21N5O3/c1-30-20-11-19(12-21(13-20)31-2)27-23(26-15-17-7-9-25-10-8-17)28-22(29)18-5-3-16(14-24)4-6-18/h3-13H,15H2,1-2H3,(H2,26,27,28,29)
InChIKeyCSSRJUDEPRAYOD-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.37
Rot. Bonds6

About 4-cyano-N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide

4-cyano-N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50771172) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-cyano-N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
PubChem CID50771172
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name4-cyano-N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESCOc1cc(N/C(=N/Cc2ccncc2)NC(=O)c2ccc(C#N)cc2)cc(OC)c1
InChIInChI=1S/C23H21N5O3/c1-30-20-11-19(12-21(13-20)31-2)27-23(26-15-17-7-9-25-10-8-17)28-22(29)18-5-3-16(14-24)4-6-18/h3-13H,15H2,1-2H3,(H2,26,27,28,29)
InChIKeyCSSRJUDEPRAYOD-UHFFFAOYSA-N
XLogP3.37
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(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-ethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methoxybenzamide
CID 50773171
N-[N-(2,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50773414
3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773127
N-[N-(4-chloro-2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 46297976
3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide
CID 50771285
4-ethoxy-N-[N-(4-ethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773412
4-ethoxy-N-[N-(3-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818192
4-tert-butyl-N-[N-(4-fluorophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771217
4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771222

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 4-cyano-N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (CID 50771172) is 4-cyano-N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 4-cyano-N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 4-cyano-N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is COc1cc(N/C(=N/Cc2ccncc2)NC(=O)c2ccc(C#N)cc2)cc(OC)c1.
What is the InChIKey of 4-cyano-N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is CSSRJUDEPRAYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-30-20-11-19(12-21(13-20)31-2)27-23(26-15-17-7-9-25-10-8-17)28-22(29)18-5-3-16(14-24)4-6-18/h3-13H,15H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 4-cyano-N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
4-cyano-N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 415.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50771172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).