1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylurea

C18H21ClN2O2 — CID 46229459

IUPAC1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylurea
SMILESCCCCN(Cc1cccc(Cl)c1O)C(=O)Nc1ccccc1
InChIInChI=1S/C18H21ClN2O2/c1-2-3-12-21(13-14-8-7-11-16(19)17(14)22)18(23)20-15-9-5-4-6-10-15/h4-11,22H,2-3,12-13H2,1H3,(H,20,23)
InChIKeyUGSKHSZUOFAHGH-UHFFFAOYSA-N
MW332.83 g/mol
LogP4.88
Rot. Bonds6

About 1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylurea

1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylurea (PubChem CID 46229459) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylurea
PubChem CID46229459
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylurea
SMILESCCCCN(Cc1cccc(Cl)c1O)C(=O)Nc1ccccc1
InChIInChI=1S/C18H21ClN2O2/c1-2-3-12-21(13-14-8-7-11-16(19)17(14)22)18(23)20-15-9-5-4-6-10-15/h4-11,22H,2-3,12-13H2,1H3,(H,20,23)
InChIKeyUGSKHSZUOFAHGH-UHFFFAOYSA-N
XLogP4.88
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-{3-[(3,5-Dichlorobenzyl)amino]propyl}-3-(2-Hydroxyphenyl)urea
CID 60195181
1-{3-[(3,5-Dichlorobenzyl)amino]propyl}-3-(3-Hydroxyphenyl)urea
CID 60195182
1-(5-Chloro-2-hydroxybenzyl)-1-(4-hydroxybenzyl)-3-phenylthiourea
CID 46200951
1-(5-Chloro-2-hydroxybenzyl)-1-(4-hydroxybenzyl)-3-phenylurea
CID 46229381
1-(5-Chloro-2-hydroxybenzyl)-1-(4-fluorobenzyl)-3-phenylthiourea
CID 46229498
1-(3,5-Dichloro-2-hydroxybenzyl)-1-(4-hydroxybenzyl)-3-phenylthiourea
CID 46229519
3-[2-(Diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
CID 51085388
1-(3,5-Dichloro-2-hydroxybenzyl)-1-(4-fluorobenzyl)-3-phenylthiourea
CID 44481081
1-(5-Chloro-2-hydroxybenzyl)-1-(4-fluorobenzyl)-3-phenylurea
CID 46229355
1-(3,5-Dichloro-2-hydroxybenzyl)-1-(4-fluorobenzyl)-3-phenylurea
CID 46229378
1-(3,5-Dichloro-2-hydroxybenzyl)-1-(4-hydroxybenzyl)-3-phenylurea
CID 46229407
1-Butyl-1-(5-chloro-2-hydroxybenzyl)-3-phenylthiourea
CID 46229537

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylurea?
The IUPAC name of 1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylurea (CID 46229459) is 1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylurea.
What is the SMILES notation for 1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylurea?
The canonical SMILES for 1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylurea is CCCCN(Cc1cccc(Cl)c1O)C(=O)Nc1ccccc1.
What is the InChIKey of 1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylurea?
The InChIKey is UGSKHSZUOFAHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-2-3-12-21(13-14-8-7-11-16(19)17(14)22)18(23)20-15-9-5-4-6-10-15/h4-11,22H,2-3,12-13H2,1H3,(H,20,23).
What are the key properties of 1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylurea?
1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylurea has a molecular weight of 332.83 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylurea is sourced from PubChem (CID 46229459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).