N-[N-(4-bromophenyl)-N'-butylcarbamimidoyl]benzamide

C18H20BrN3O — CID 139243346

IUPACN-[N-(4-bromophenyl)-N'-butylcarbamimidoyl]benzamide
SMILESCCCC/N=C(\NC(=O)c1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C18H20BrN3O/c1-2-3-13-20-18(21-16-11-9-15(19)10-12-16)22-17(23)14-7-5-4-6-8-14/h4-12H,2-3,13H2,1H3,(H2,20,21,22,23)
InChIKeyDXHPSIQBQDOPQF-UHFFFAOYSA-N
MW374.28 g/mol
LogP4.45
Rot. Bonds5

About N-[N-(4-bromophenyl)-N'-butylcarbamimidoyl]benzamide

N-[N-(4-bromophenyl)-N'-butylcarbamimidoyl]benzamide (PubChem CID 139243346) has the molecular formula C18H20BrN3O and a molecular weight of 374.28 g/mol. Its IUPAC name is N-[N-(4-bromophenyl)-N'-butylcarbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[N-(4-bromophenyl)-N'-butylcarbamimidoyl]benzamide
PubChem CID139243346
Molecular FormulaC18H20BrN3O
Molecular Weight374.28 g/mol
Exact Mass373.08
IUPAC NameN-[N-(4-bromophenyl)-N'-butylcarbamimidoyl]benzamide
SMILESCCCC/N=C(\NC(=O)c1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C18H20BrN3O/c1-2-3-13-20-18(21-16-11-9-15(19)10-12-16)22-17(23)14-7-5-4-6-8-14/h4-12H,2-3,13H2,1H3,(H2,20,21,22,23)
InChIKeyDXHPSIQBQDOPQF-UHFFFAOYSA-N
XLogP4.45
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

N-(N'-butyl-N-phenylcarbamimidoyl)-3-methoxybenzamide
CID 11438762
N-[N'-benzyl-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 155542579
N-[N'-benzyl-N-(4-chlorophenyl)carbamimidoyl]benzamide
CID 139243347
4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771222
N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50817965
4-N-(4-bromophenyl)-1-N-butylbenzene-1,4-dicarboxamide
CID 109043765
4-benzamido-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
CID 6272222
N-(4-bromophenyl)-4-phenylbenzamide
CID 1081912
1-amino-2-pentyl-3-phenylguanidine
CID 116511896
N-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide
CID 50820095
4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide
CID 111075523
ethyl N-(N-phenyl-N'-propylcarbamimidoyl)carbamate
CID 139222881

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-bromophenyl)-N'-butylcarbamimidoyl]benzamide?
The IUPAC name of N-[N-(4-bromophenyl)-N'-butylcarbamimidoyl]benzamide (CID 139243346) is N-[N-(4-bromophenyl)-N'-butylcarbamimidoyl]benzamide.
What is the SMILES notation for N-[N-(4-bromophenyl)-N'-butylcarbamimidoyl]benzamide?
The canonical SMILES for N-[N-(4-bromophenyl)-N'-butylcarbamimidoyl]benzamide is CCCC/N=C(\NC(=O)c1ccccc1)Nc1ccc(Br)cc1.
What is the InChIKey of N-[N-(4-bromophenyl)-N'-butylcarbamimidoyl]benzamide?
The InChIKey is DXHPSIQBQDOPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O/c1-2-3-13-20-18(21-16-11-9-15(19)10-12-16)22-17(23)14-7-5-4-6-8-14/h4-12H,2-3,13H2,1H3,(H2,20,21,22,23).
What are the key properties of N-[N-(4-bromophenyl)-N'-butylcarbamimidoyl]benzamide?
N-[N-(4-bromophenyl)-N'-butylcarbamimidoyl]benzamide has a molecular weight of 374.28 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4-bromophenyl)-N'-butylcarbamimidoyl]benzamide is sourced from PubChem (CID 139243346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).