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

C13H19ClN4O — CID 110927766

IUPACN-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide
SMILESC/N=C(\NC)NCCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C13H19ClN4O/c1-9-10(14)5-4-6-11(9)18-12(19)7-8-17-13(15-2)16-3/h4-6H,7-8H2,1-3H3,(H,18,19)(H2,15,16,17)
InChIKeyUWDRHEILZXTPTM-UHFFFAOYSA-N
MW282.78 g/mol
LogP1.77
Rot. Bonds4

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

N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide (PubChem CID 110927766) has the molecular formula C13H19ClN4O and a molecular weight of 282.78 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide
PubChem CID110927766
Molecular FormulaC13H19ClN4O
Molecular Weight282.78 g/mol
Exact Mass282.12
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide
SMILESC/N=C(\NC)NCCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C13H19ClN4O/c1-9-10(14)5-4-6-11(9)18-12(19)7-8-17-13(15-2)16-3/h4-6H,7-8H2,1-3H3,(H,18,19)(H2,15,16,17)
InChIKeyUWDRHEILZXTPTM-UHFFFAOYSA-N
XLogP1.77
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.78
LogP ≤ 51.77
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-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 110944509
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111416216
N-(3-chloro-2-methylphenyl)-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111182357
N-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111237412
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111259846
tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886836
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111940258
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110969313
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide
CID 111955123
2-chloro-N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]benzamide
CID 7915102
3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111150515

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide (CID 110927766) is N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide is C/N=C(\NC)NCCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide?
The InChIKey is UWDRHEILZXTPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O/c1-9-10(14)5-4-6-11(9)18-12(19)7-8-17-13(15-2)16-3/h4-6H,7-8H2,1-3H3,(H,18,19)(H2,15,16,17).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide?
N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide has a molecular weight of 282.78 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide is sourced from PubChem (CID 110927766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).