1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea

C20H25Cl2N5O — CID 111198370

IUPAC1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESC/N=C(/NCc1ccc(NC(=O)NC(C)C)cc1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H25Cl2N5O/c1-13(2)26-20(28)27-17-8-4-14(5-9-17)11-24-19(23-3)25-12-15-6-7-16(21)10-18(15)22/h4-10,13H,11-12H2,1-3H3,(H2,23,24,25)(H2,26,27,28)
InChIKeySGGKOVYNXSHEOD-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.39
Rot. Bonds6

About 1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea

1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 111198370) has the molecular formula C20H25Cl2N5O and a molecular weight of 422.36 g/mol. Its IUPAC name is 1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID111198370
Molecular FormulaC20H25Cl2N5O
Molecular Weight422.36 g/mol
Exact Mass421.14
IUPAC Name1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESC/N=C(/NCc1ccc(NC(=O)NC(C)C)cc1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H25Cl2N5O/c1-13(2)26-20(28)27-17-8-4-14(5-9-17)11-24-19(23-3)25-12-15-6-7-16(21)10-18(15)22/h4-10,13H,11-12H2,1-3H3,(H2,23,24,25)(H2,26,27,28)
InChIKeySGGKOVYNXSHEOD-UHFFFAOYSA-N
XLogP4.39
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.39
H-Bond Donors ≤ 54
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

1-[4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111245469
1-[4-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111636009
1-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111882805
4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111197674
1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111202993
4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111197443
2-(2,4-dichlorophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide
CID 55693778
2,4-dichloro-N-[2-oxo-2-[[4-(propan-2-ylcarbamoylamino)phenyl]methylamino]ethyl]benzamide
CID 46464704
1-[4-[[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111363080
2-(2,5-dichlorophenyl)sulfanyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 55838406
2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111197646
1-[4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111626241

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea (CID 111198370) is 1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea is C/N=C(/NCc1ccc(NC(=O)NC(C)C)cc1)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is SGGKOVYNXSHEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N5O/c1-13(2)26-20(28)27-17-8-4-14(5-9-17)11-24-19(23-3)25-12-15-6-7-16(21)10-18(15)22/h4-10,13H,11-12H2,1-3H3,(H2,23,24,25)(H2,26,27,28).
What are the key properties of 1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 422.36 g/mol, XLogP of 4.39, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 111198370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).