1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea

C18H20ClN3O — CID 99810586

IUPAC1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)N[C@H]2C[C@@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H20ClN3O/c1-22(2)15-8-6-14(7-9-15)20-18(23)21-17-11-16(17)12-4-3-5-13(19)10-12/h3-10,16-17H,11H2,1-2H3,(H2,20,21,23)/t16-,17+/m1/s1
InChIKeyLVAAWWYKLOMOOV-SJORKVTESA-N
MW329.83 g/mol
LogP4.08
Rot. Bonds4

About 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea

1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea (PubChem CID 99810586) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea
PubChem CID99810586
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)N[C@H]2C[C@@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H20ClN3O/c1-22(2)15-8-6-14(7-9-15)20-18(23)21-17-11-16(17)12-4-3-5-13(19)10-12/h3-10,16-17H,11H2,1-2H3,(H2,20,21,23)/t16-,17+/m1/s1
InChIKeyLVAAWWYKLOMOOV-SJORKVTESA-N
XLogP4.08
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea
CID 99810588
1-[2-(3-chlorophenyl)cyclopropyl]-3-(3-hydroxybutyl)urea
CID 111456067
1-(3,5-dichloro-4-hydroxyphenyl)-3-(2-phenylcyclopropyl)urea
CID 10404791
1-(3-chlorophenyl)-N-[4-(dimethylamino)phenyl]cyclopropane-1-carboxamide
CID 110439132
1-(3-chlorophenyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]urea
CID 97077156
1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-(1-phenylpyrazol-3-yl)urea
CID 99810590
3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122012885
1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 27869113
N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-4-hydroxy-3,5-dimethoxybenzamide
CID 122149915
N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-ethylpentanamide
CID 159264304
1-(2,6-dichlorophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 108894872
1-(2,5-dichlorophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 108886172

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea?
The IUPAC name of 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea (CID 99810586) is 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea is CN(C)c1ccc(NC(=O)N[C@H]2C[C@@H]2c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea?
The InChIKey is LVAAWWYKLOMOOV-SJORKVTESA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-22(2)15-8-6-14(7-9-15)20-18(23)21-17-11-16(17)12-4-3-5-13(19)10-12/h3-10,16-17H,11H2,1-2H3,(H2,20,21,23)/t16-,17+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea?
1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea has a molecular weight of 329.83 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 99810586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).