1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]urea

C18H22ClN3O2 — CID 97030496

IUPAC1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]urea
SMILESCc1noc(C)c1CCCNC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C18H22ClN3O2/c1-11-15(12(2)24-22-11)7-4-8-20-18(23)21-17-10-16(17)13-5-3-6-14(19)9-13/h3,5-6,9,16-17H,4,7-8,10H2,1-2H3,(H2,20,21,23)/t16-,17+/m1/s1
InChIKeyPEWXZFDAAXIBFK-SJORKVTESA-N
MW347.85 g/mol
LogP3.73
Rot. Bonds6

About 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]urea

1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]urea (PubChem CID 97030496) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]urea
PubChem CID97030496
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]urea
SMILESCc1noc(C)c1CCCNC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C18H22ClN3O2/c1-11-15(12(2)24-22-11)7-4-8-20-18(23)21-17-10-16(17)13-5-3-6-14(19)9-13/h3,5-6,9,16-17H,4,7-8,10H2,1-2H3,(H2,20,21,23)/t16-,17+/m1/s1
InChIKeyPEWXZFDAAXIBFK-SJORKVTESA-N
XLogP3.73
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1R,2R)-2-phenylcyclopropyl]urea
CID 95302935
1-[2-(3-chlorophenyl)cyclopropyl]-3-(3-hydroxybutyl)urea
CID 111456067
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-methoxycyclohexyl)urea
CID 71973668
1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-phenylcyclopropyl)urea
CID 3323199
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 111976785
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 109462811
1-(6-chloro-2-methyl-3-pyridinyl)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]urea
CID 118761432
1-(3-hydroxypropyl)-3-(2-phenylcyclopropyl)urea
CID 47764322
trans-(1S,2S)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 97314365
2,6-dichloro-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]benzamide
CID 71865203
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[3-(1,2,4-oxadiazol-3-yl)phenyl]urea
CID 71973688
N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-ethylpentanamide
CID 159264304

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]urea?
The IUPAC name of 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]urea (CID 97030496) is 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]urea.
What is the SMILES notation for 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]urea?
The canonical SMILES for 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]urea is Cc1noc(C)c1CCCNC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]urea?
The InChIKey is PEWXZFDAAXIBFK-SJORKVTESA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-11-15(12(2)24-22-11)7-4-8-20-18(23)21-17-10-16(17)13-5-3-6-14(19)9-13/h3,5-6,9,16-17H,4,7-8,10H2,1-2H3,(H2,20,21,23)/t16-,17+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]urea?
1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]urea has a molecular weight of 347.85 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]urea is sourced from PubChem (CID 97030496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).