1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea

C18H20ClN3O2 — CID 90063329

IUPAC1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea
SMILESCC(=O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C18H20ClN3O2/c1-11(23)12-5-4-6-13(9-12)18(2,3)22-17(24)21-14-7-8-15(19)16(20)10-14/h4-10H,20H2,1-3H3,(H2,21,22,24)
InChIKeyDKFOPTTURDTAAR-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.18
Rot. Bonds4

About 1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea

1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea (PubChem CID 90063329) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea
PubChem CID90063329
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea
SMILESCC(=O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C18H20ClN3O2/c1-11(23)12-5-4-6-13(9-12)18(2,3)22-17(24)21-14-7-8-15(19)16(20)10-14/h4-10H,20H2,1-3H3,(H2,21,22,24)
InChIKeyDKFOPTTURDTAAR-UHFFFAOYSA-N
XLogP4.18
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide
CID 78075223
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
CID 46916985
2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 73296950
3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 89031587
1-(3,4-dichlorophenyl)-3-[2-(3-phenylphenyl)propan-2-yl]urea
CID 70850941
1-(4-tert-butylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 71462576
4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 788063
1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 118001195
1-(4-chlorophenyl)-3-[2-(3-chlorophenyl)propan-2-yl]urea
CID 110446838
1-[2-[3-(1-aminoethyl)phenyl]propan-2-yl]-3-(4-chloro-3-methylphenyl)urea
CID 118259622
3-acetamido-N-(3-amino-4-chlorophenyl)benzamide
CID 28867862
2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide
CID 146637053

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea?
The IUPAC name of 1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea (CID 90063329) is 1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea.
What is the SMILES notation for 1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea?
The canonical SMILES for 1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea is CC(=O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(N)c2)c1.
What is the InChIKey of 1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea?
The InChIKey is DKFOPTTURDTAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-11(23)12-5-4-6-13(9-12)18(2,3)22-17(24)21-14-7-8-15(19)16(20)10-14/h4-10H,20H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea?
1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea has a molecular weight of 345.83 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea is sourced from PubChem (CID 90063329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).