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

C20H25ClN4O2 — CID 111182357

IUPACN-(3-chloro-2-methylphenyl)-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1cccc(Cl)c1C)NCc1ccc(OC)cc1
InChIInChI=1S/C20H25ClN4O2/c1-14-17(21)5-4-6-18(14)25-19(26)11-12-23-20(22-2)24-13-15-7-9-16(27-3)10-8-15/h4-10H,11-13H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyJLNHZYILMSAWPG-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.35
Rot. Bonds7

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

N-(3-chloro-2-methylphenyl)-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111182357) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111182357
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1cccc(Cl)c1C)NCc1ccc(OC)cc1
InChIInChI=1S/C20H25ClN4O2/c1-14-17(21)5-4-6-18(14)25-19(26)11-12-23-20(22-2)24-13-15-7-9-16(27-3)10-8-15/h4-10H,11-13H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyJLNHZYILMSAWPG-UHFFFAOYSA-N
XLogP3.35
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111940258
N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide
CID 110927766
3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111181667
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111259846
N-(3-chloro-2-methylphenyl)-3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111683269
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110969313
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide
CID 111955123
N-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111237412
tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886836
N-(2-chloro-4-methylphenyl)-3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111170654
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111416216
N-(3-chloro-2-methylphenyl)-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanediamide
CID 108963070

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide (CID 111182357) is N-(3-chloro-2-methylphenyl)-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide is C/N=C(/NCCC(=O)Nc1cccc(Cl)c1C)NCc1ccc(OC)cc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is JLNHZYILMSAWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-14-17(21)5-4-6-18(14)25-19(26)11-12-23-20(22-2)24-13-15-7-9-16(27-3)10-8-15/h4-10H,11-13H2,1-3H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
N-(3-chloro-2-methylphenyl)-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 388.90 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111182357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).