1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea

C18H21ClN2O2 — CID 86973181

IUPAC1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea
SMILESCC(NC(=O)NCCCc1ccc(O)cc1)c1ccccc1Cl
InChIInChI=1S/C18H21ClN2O2/c1-13(16-6-2-3-7-17(16)19)21-18(23)20-12-4-5-14-8-10-15(22)11-9-14/h2-3,6-11,13,22H,4-5,12H2,1H3,(H2,20,21,23)
InChIKeyNKBJSWZHDRWODS-UHFFFAOYSA-N
MW332.83 g/mol
LogP4.04
Rot. Bonds6

About 1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea

1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea (PubChem CID 86973181) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea
PubChem CID86973181
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea
SMILESCC(NC(=O)NCCCc1ccc(O)cc1)c1ccccc1Cl
InChIInChI=1S/C18H21ClN2O2/c1-13(16-6-2-3-7-17(16)19)21-18(23)20-12-4-5-14-8-10-15(22)11-9-14/h2-3,6-11,13,22H,4-5,12H2,1H3,(H2,20,21,23)
InChIKeyNKBJSWZHDRWODS-UHFFFAOYSA-N
XLogP4.04
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide
CID 94157556
4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid
CID 122015571
1-[1-(2-bromophenyl)ethyl]-3-(3-phenylpropyl)urea
CID 74636274
1-[3-(4-hydroxyphenyl)propyl]-3-(1-hydroxypropan-2-yl)urea
CID 111428407
1-[3-(4-hydroxyphenyl)propyl]-3-(3-methyl-3-phenylbutan-2-yl)urea
CID 86973264
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 94157536
1-[(1S)-1-(2-chlorophenyl)ethyl]-3-propan-2-ylurea
CID 29026170
1-[1-(2-chlorophenyl)ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120831
4-(chloromethyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]benzamide
CID 81377370
4-(2-aminoethyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]benzamide
CID 81375650
4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid
CID 122002394
3-[1-(2-chlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid
CID 106109901

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea?
The IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea (CID 86973181) is 1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea.
What is the SMILES notation for 1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea?
The canonical SMILES for 1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea is CC(NC(=O)NCCCc1ccc(O)cc1)c1ccccc1Cl.
What is the InChIKey of 1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea?
The InChIKey is NKBJSWZHDRWODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-13(16-6-2-3-7-17(16)19)21-18(23)20-12-4-5-14-8-10-15(22)11-9-14/h2-3,6-11,13,22H,4-5,12H2,1H3,(H2,20,21,23).
What are the key properties of 1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea?
1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea has a molecular weight of 332.83 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea is sourced from PubChem (CID 86973181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).