3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide

C16H26ClIN4O — CID 111151317

IUPAC3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
SMILESCCCCN/C(=N\C)NCCC(=O)Nc1ccc(C)cc1Cl.I
InChIInChI=1S/C16H25ClN4O.HI/c1-4-5-9-19-16(18-3)20-10-8-15(22)21-14-7-6-12(2)11-13(14)17;/h6-7,11H,4-5,8-10H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeySPNMIBGKAJTLLG-UHFFFAOYSA-N
MW452.77 g/mol
LogP3.56
Rot. Bonds7

About 3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide

3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide (PubChem CID 111151317) has the molecular formula C16H26ClIN4O and a molecular weight of 452.77 g/mol. Its IUPAC name is 3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
PubChem CID111151317
Molecular FormulaC16H26ClIN4O
Molecular Weight452.77 g/mol
Exact Mass452.08
IUPAC Name3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
SMILESCCCCN/C(=N\C)NCCC(=O)Nc1ccc(C)cc1Cl.I
InChIInChI=1S/C16H25ClN4O.HI/c1-4-5-9-19-16(18-3)20-10-8-15(22)21-14-7-6-12(2)11-13(14)17;/h6-7,11H,4-5,8-10H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeySPNMIBGKAJTLLG-UHFFFAOYSA-N
XLogP3.56
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.77
LogP ≤ 53.56
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-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110978944
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide
CID 111002393
N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111869186
3-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide
CID 111159635
N-(2-chloro-4-methylphenyl)-3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111170654
N-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111853483
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111191977
N-(2-chloro-4-methylphenyl)-3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111395792
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111408656
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111408657
ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate
CID 47064936
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111931109

Frequently Asked Questions

What is the IUPAC name of 3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide?
The IUPAC name of 3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide (CID 111151317) is 3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide?
The canonical SMILES for 3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide is CCCCN/C(=N\C)NCCC(=O)Nc1ccc(C)cc1Cl.I.
What is the InChIKey of 3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide?
The InChIKey is SPNMIBGKAJTLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O.HI/c1-4-5-9-19-16(18-3)20-10-8-15(22)21-14-7-6-12(2)11-13(14)17;/h6-7,11H,4-5,8-10H2,1-3H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of 3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide?
3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide has a molecular weight of 452.77 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide is sourced from PubChem (CID 111151317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).