N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide

C16H23ClN4O — CID 111869186

IUPACN-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NCC1CC1
InChIInChI=1S/C16H23ClN4O/c1-11-3-6-14(13(17)9-11)21-15(22)7-8-19-16(18-2)20-10-12-4-5-12/h3,6,9,12H,4-5,7-8,10H2,1-2H3,(H,21,22)(H2,18,19,20)
InChIKeySENBOLVLYOHRKE-UHFFFAOYSA-N
MW322.84 g/mol
LogP2.55
Rot. Bonds6

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

N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111869186) has the molecular formula C16H23ClN4O and a molecular weight of 322.84 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111869186
Molecular FormulaC16H23ClN4O
Molecular Weight322.84 g/mol
Exact Mass322.16
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NCC1CC1
InChIInChI=1S/C16H23ClN4O/c1-11-3-6-14(13(17)9-11)21-15(22)7-8-19-16(18-2)20-10-12-4-5-12/h3,6,9,12H,4-5,7-8,10H2,1-2H3,(H,21,22)(H2,18,19,20)
InChIKeySENBOLVLYOHRKE-UHFFFAOYSA-N
XLogP2.55
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.55
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

3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
CID 111151317
N-(5-bromo-2-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111870527
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'-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
N-(2-chloro-4-methylphenyl)-3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111170654
N-(4-bromophenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111869112
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-[(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
ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate
CID 47064936

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide (CID 111869186) is N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide is C/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NCC1CC1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is SENBOLVLYOHRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O/c1-11-3-6-14(13(17)9-11)21-15(22)7-8-19-16(18-2)20-10-12-4-5-12/h3,6,9,12H,4-5,7-8,10H2,1-2H3,(H,21,22)(H2,18,19,20).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide?
N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 322.84 g/mol, XLogP of 2.55, 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-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111869186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).