N-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

C20H35IN4O — CID 111943456

IUPACN-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(CN/C(=N/C)NCCCC(C)C)cc1.I
InChIInChI=1S/C20H34N4O.HI/c1-5-6-13-22-19(25)18-11-9-17(10-12-18)15-24-20(21-4)23-14-7-8-16(2)3;/h9-12,16H,5-8,13-15H2,1-4H3,(H,22,25)(H2,21,23,24);1H
InChIKeyNUCPBSJZYLFIAI-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.94
Rot. Bonds10

About N-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111943456) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is N-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111943456
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC NameN-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(CN/C(=N/C)NCCCC(C)C)cc1.I
InChIInChI=1S/C20H34N4O.HI/c1-5-6-13-22-19(25)18-11-9-17(10-12-18)15-24-20(21-4)23-14-7-8-16(2)3;/h9-12,16H,5-8,13-15H2,1-4H3,(H,22,25)(H2,21,23,24);1H
InChIKeyNUCPBSJZYLFIAI-UHFFFAOYSA-N
XLogP3.94
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.94
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111227694
N-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111179509
N-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide
CID 111204588
N-butyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111232783
4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111693121
N-methyl-4-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110976961
tert-butyl N-[3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887004
N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 111161911
N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110998462
tert-butyl N-[3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887005
N-butyl-4-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111957650
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111943456) is N-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCCCNC(=O)c1ccc(CN/C(=N/C)NCCCC(C)C)cc1.I.
What is the InChIKey of N-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is NUCPBSJZYLFIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-5-6-13-22-19(25)18-11-9-17(10-12-18)15-24-20(21-4)23-14-7-8-16(2)3;/h9-12,16H,5-8,13-15H2,1-4H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of N-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111943456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).