3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide

C24H26N4O — CID 50773147

IUPAC3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESCc1cccc(C(=O)N/C(=N\Cc2ccncc2)Nc2cccc(C(C)C)c2)c1
InChIInChI=1S/C24H26N4O/c1-17(2)20-7-5-9-22(15-20)27-24(26-16-19-10-12-25-13-11-19)28-23(29)21-8-4-6-18(3)14-21/h4-15,17H,16H2,1-3H3,(H2,26,27,28,29)
InChIKeyRXKHIQPHOHEGBX-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.91
Rot. Bonds5

About 3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide

3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50773147) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
PubChem CID50773147
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESCc1cccc(C(=O)N/C(=N\Cc2ccncc2)Nc2cccc(C(C)C)c2)c1
InChIInChI=1S/C24H26N4O/c1-17(2)20-7-5-9-22(15-20)27-24(26-16-19-10-12-25-13-11-19)28-23(29)21-8-4-6-18(3)14-21/h4-15,17H,16H2,1-3H3,(H2,26,27,28,29)
InChIKeyRXKHIQPHOHEGBX-UHFFFAOYSA-N
XLogP4.91
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.91
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

3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773195
3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773150
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-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818531
N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50773165
4-(morpholin-4-ylmethyl)-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773262
N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771496
3-chloro-N-[N-(4-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771274
3,4-dimethyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818501
methyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate
CID 50771151
3-chloro-N-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771331

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (CID 50773147) is 3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is Cc1cccc(C(=O)N/C(=N\Cc2ccncc2)Nc2cccc(C(C)C)c2)c1.
What is the InChIKey of 3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is RXKHIQPHOHEGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O/c1-17(2)20-7-5-9-22(15-20)27-24(26-16-19-10-12-25-13-11-19)28-23(29)21-8-4-6-18(3)14-21/h4-15,17H,16H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 386.50 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50773147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).