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

C21H28ClN5O — CID 111882805

IUPAC1-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESC/N=C(\NCCc1ccccc1Cl)NCc1ccc(NC(=O)NC(C)C)cc1
InChIInChI=1S/C21H28ClN5O/c1-15(2)26-21(28)27-18-10-8-16(9-11-18)14-25-20(23-3)24-13-12-17-6-4-5-7-19(17)22/h4-11,15H,12-14H2,1-3H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyQXHVPBIKKLPVMA-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.78
Rot. Bonds7

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

1-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 111882805) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is 1-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID111882805
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name1-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESC/N=C(\NCCc1ccccc1Cl)NCc1ccc(NC(=O)NC(C)C)cc1
InChIInChI=1S/C21H28ClN5O/c1-15(2)26-21(28)27-18-10-8-16(9-11-18)14-25-20(23-3)24-13-12-17-6-4-5-7-19(17)22/h4-11,15H,12-14H2,1-3H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyQXHVPBIKKLPVMA-UHFFFAOYSA-N
XLogP3.78
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.78
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-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111363080
1-[4-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111636009
1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111198370
1-[4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111245469
1-[4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111295988
1-[4-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111175240
1-[4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111626241
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111882479
1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111677582
1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111240829
1-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111407016
1-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111854681

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea (CID 111882805) is 1-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea is C/N=C(\NCCc1ccccc1Cl)NCc1ccc(NC(=O)NC(C)C)cc1.
What is the InChIKey of 1-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is QXHVPBIKKLPVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c1-15(2)26-21(28)27-18-10-8-16(9-11-18)14-25-20(23-3)24-13-12-17-6-4-5-7-19(17)22/h4-11,15H,12-14H2,1-3H3,(H2,23,24,25)(H2,26,27,28).
What are the key properties of 1-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 401.94 g/mol, XLogP of 3.78, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 111882805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).