N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide

C17H27ClN4O — CID 111002393

IUPACN-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NC(C)C(C)C
InChIInChI=1S/C17H27ClN4O/c1-11(2)13(4)21-17(19-5)20-9-8-16(23)22-15-7-6-12(3)10-14(15)18/h6-7,10-11,13H,8-9H2,1-5H3,(H,22,23)(H2,19,20,21)
InChIKeyRSLJPHAGQXWMQF-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.19
Rot. Bonds6

About N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide

N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide (PubChem CID 111002393) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide
PubChem CID111002393
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NC(C)C(C)C
InChIInChI=1S/C17H27ClN4O/c1-11(2)13(4)21-17(19-5)20-9-8-16(23)22-15-7-6-12(3)10-14(15)18/h6-7,10-11,13H,8-9H2,1-5H3,(H,22,23)(H2,19,20,21)
InChIKeyRSLJPHAGQXWMQF-UHFFFAOYSA-N
XLogP3.19
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.19
H-Bond Donors ≤ 53
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

N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110978944
3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
CID 111151317
N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111869186
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111931109
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-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111395792
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111191977
ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate
CID 47064936
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111408657
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111408656

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide (CID 111002393) is N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide is C/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NC(C)C(C)C.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide?
The InChIKey is RSLJPHAGQXWMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-11(2)13(4)21-17(19-5)20-9-8-16(23)22-15-7-6-12(3)10-14(15)18/h6-7,10-11,13H,8-9H2,1-5H3,(H,22,23)(H2,19,20,21).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide?
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide has a molecular weight of 338.88 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111002393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).