1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-[(2-methylphenyl)methyl]urea

C17H19ClN2O3 — CID 69011728

IUPAC1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-[(2-methylphenyl)methyl]urea
SMILESCc1ccccc1CNC(=O)Nc1cc(Cl)cc(C(C)O)c1O
InChIInChI=1S/C17H19ClN2O3/c1-10-5-3-4-6-12(10)9-19-17(23)20-15-8-13(18)7-14(11(2)21)16(15)22/h3-8,11,21-22H,9H2,1-2H3,(H2,19,20,23)
InChIKeyPITTWZJNSHGDNP-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.73
Rot. Bonds4

About 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-[(2-methylphenyl)methyl]urea

1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-[(2-methylphenyl)methyl]urea (PubChem CID 69011728) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-[(2-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-[(2-methylphenyl)methyl]urea
PubChem CID69011728
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-[(2-methylphenyl)methyl]urea
SMILESCc1ccccc1CNC(=O)Nc1cc(Cl)cc(C(C)O)c1O
InChIInChI=1S/C17H19ClN2O3/c1-10-5-3-4-6-12(10)9-19-17(23)20-15-8-13(18)7-14(11(2)21)16(15)22/h3-8,11,21-22H,9H2,1-2H3,(H2,19,20,23)
InChIKeyPITTWZJNSHGDNP-UHFFFAOYSA-N
XLogP3.73
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-[(2-methylphenyl)methyl]urea?
The IUPAC name of 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-[(2-methylphenyl)methyl]urea (CID 69011728) is 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-[(2-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-[(2-methylphenyl)methyl]urea?
The canonical SMILES for 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-[(2-methylphenyl)methyl]urea is Cc1ccccc1CNC(=O)Nc1cc(Cl)cc(C(C)O)c1O.
What is the InChIKey of 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-[(2-methylphenyl)methyl]urea?
The InChIKey is PITTWZJNSHGDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-10-5-3-4-6-12(10)9-19-17(23)20-15-8-13(18)7-14(11(2)21)16(15)22/h3-8,11,21-22H,9H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-[(2-methylphenyl)methyl]urea?
1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-[(2-methylphenyl)methyl]urea has a molecular weight of 334.80 g/mol, XLogP of 3.73, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-[(2-methylphenyl)methyl]urea is sourced from PubChem (CID 69011728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).