N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-butoxybenzamide

C24H25BrN4O2 — CID 46297974

IUPACN-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)N/C(=N\Cc2ccncc2)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C24H25BrN4O2/c1-2-3-15-31-22-9-7-19(8-10-22)23(30)29-24(27-17-18-11-13-26-14-12-18)28-21-6-4-5-20(25)16-21/h4-14,16H,2-3,15,17H2,1H3,(H2,27,28,29,30)
InChIKeyUDTUSNAYMWFGMU-UHFFFAOYSA-N
MW481.39 g/mol
LogP5.42
Rot. Bonds8

About N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-butoxybenzamide

N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-butoxybenzamide (PubChem CID 46297974) has the molecular formula C24H25BrN4O2 and a molecular weight of 481.39 g/mol. Its IUPAC name is N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-butoxybenzamide.

Molecular Properties

Compound NameN-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-butoxybenzamide
PubChem CID46297974
Molecular FormulaC24H25BrN4O2
Molecular Weight481.39 g/mol
Exact Mass480.12
IUPAC NameN-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)N/C(=N\Cc2ccncc2)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C24H25BrN4O2/c1-2-3-15-31-22-9-7-19(8-10-22)23(30)29-24(27-17-18-11-13-26-14-12-18)28-21-6-4-5-20(25)16-21/h4-14,16H,2-3,15,17H2,1H3,(H2,27,28,29,30)
InChIKeyUDTUSNAYMWFGMU-UHFFFAOYSA-N
XLogP5.42
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-butoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide
CID 50771102
4-butoxy-N-[N-(2-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773287
4-ethoxy-N-[N-(4-ethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773412
4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771222
3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773150
N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50817632
3,4,5-triethoxy-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771309
N-[N-(4-ethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methoxybenzamide
CID 50773171
4-ethoxy-N-[N-(3-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818192
3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817633
3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773127
N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17252493

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-butoxybenzamide?
The IUPAC name of N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-butoxybenzamide (CID 46297974) is N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-butoxybenzamide.
What is the SMILES notation for N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-butoxybenzamide?
The canonical SMILES for N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-butoxybenzamide is CCCCOc1ccc(C(=O)N/C(=N\Cc2ccncc2)Nc2cccc(Br)c2)cc1.
What is the InChIKey of N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-butoxybenzamide?
The InChIKey is UDTUSNAYMWFGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O2/c1-2-3-15-31-22-9-7-19(8-10-22)23(30)29-24(27-17-18-11-13-26-14-12-18)28-21-6-4-5-20(25)16-21/h4-14,16H,2-3,15,17H2,1H3,(H2,27,28,29,30).
What are the key properties of N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-butoxybenzamide?
N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-butoxybenzamide has a molecular weight of 481.39 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-butoxybenzamide is sourced from PubChem (CID 46297974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).