3-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide

C17H27ClN4O — CID 111159635

IUPAC3-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide
SMILESCCCCN(C)/C(=N\C)NCCC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C17H27ClN4O/c1-5-6-11-22(4)17(19-3)20-10-9-16(23)21-15-8-7-13(2)12-14(15)18/h7-8,12H,5-6,9-11H2,1-4H3,(H,19,20)(H,21,23)
InChIKeyJHVFVNDEPPOWQZ-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.28
Rot. Bonds7

About 3-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide

3-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide (PubChem CID 111159635) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is 3-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide
PubChem CID111159635
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC Name3-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide
SMILESCCCCN(C)/C(=N\C)NCCC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C17H27ClN4O/c1-5-6-11-22(4)17(19-3)20-10-9-16(23)21-15-8-7-13(2)12-14(15)18/h7-8,12H,5-6,9-11H2,1-4H3,(H,19,20)(H,21,23)
InChIKeyJHVFVNDEPPOWQZ-UHFFFAOYSA-N
XLogP3.28
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
CID 111151317
N-(2-chloro-4-methylphenyl)-3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111285359
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide
CID 111002393
ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate
CID 47064936
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110978944
N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111869186
3-[butyl(methyl)amino]-N-(2,5-dimethylphenyl)propanamide;hydrochloride
CID 2902080
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111651065
4-tert-butyl-N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]benzamide
CID 7926606
2-bromo-N-(2-chloro-4-methylphenyl)acetamide
CID 63678891
1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine
CID 111160008
N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 111185637

Frequently Asked Questions

What is the IUPAC name of 3-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide?
The IUPAC name of 3-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide (CID 111159635) is 3-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide.
What is the SMILES notation for 3-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide?
The canonical SMILES for 3-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide is CCCCN(C)/C(=N\C)NCCC(=O)Nc1ccc(C)cc1Cl.
What is the InChIKey of 3-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide?
The InChIKey is JHVFVNDEPPOWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-5-6-11-22(4)17(19-3)20-10-9-16(23)21-15-8-7-13(2)12-14(15)18/h7-8,12H,5-6,9-11H2,1-4H3,(H,19,20)(H,21,23).
What are the key properties of 3-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide?
3-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide has a molecular weight of 338.88 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide is sourced from PubChem (CID 111159635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).