1-butyl-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-phenylurea

C18H20Cl2N2O2 — CID 46229462

IUPAC1-butyl-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-phenylurea
SMILESCCCCN(Cc1cc(Cl)cc(Cl)c1O)C(=O)Nc1ccccc1
InChIInChI=1S/C18H20Cl2N2O2/c1-2-3-9-22(18(24)21-15-7-5-4-6-8-15)12-13-10-14(19)11-16(20)17(13)23/h4-8,10-11,23H,2-3,9,12H2,1H3,(H,21,24)
InChIKeyAYBZPORZUSISPX-UHFFFAOYSA-N
MW367.28 g/mol
LogP5.53
Rot. Bonds6

About 1-butyl-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-phenylurea

1-butyl-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-phenylurea (PubChem CID 46229462) has the molecular formula C18H20Cl2N2O2 and a molecular weight of 367.28 g/mol. Its IUPAC name is 1-butyl-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-butyl-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-phenylurea
PubChem CID46229462
Molecular FormulaC18H20Cl2N2O2
Molecular Weight367.28 g/mol
Exact Mass366.09
IUPAC Name1-butyl-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-phenylurea
SMILESCCCCN(Cc1cc(Cl)cc(Cl)c1O)C(=O)Nc1ccccc1
InChIInChI=1S/C18H20Cl2N2O2/c1-2-3-9-22(18(24)21-15-7-5-4-6-8-15)12-13-10-14(19)11-16(20)17(13)23/h4-8,10-11,23H,2-3,9,12H2,1H3,(H,21,24)
InChIKeyAYBZPORZUSISPX-UHFFFAOYSA-N
XLogP5.53
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.28
LogP ≤ 55.53
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
4-[(3,5-Dichloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenyl-3-pyrazolone
CID 1161100
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
Cambridge id 5462648
CID 784436
Cambridge id 5465624
CID 784602
1-(3,5-Dichloro-2-hydroxybenzyl)-1-(4-fluorobenzyl)-3-phenylthiourea
CID 44481081
Cambridge id 5423915
CID 2845683
1-(5-Chloro-2-hydroxybenzyl)-1-(4-fluorobenzyl)-3-phenylurea
CID 46229355

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-phenylurea?
The IUPAC name of 1-butyl-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-phenylurea (CID 46229462) is 1-butyl-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-phenylurea.
What is the SMILES notation for 1-butyl-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-phenylurea?
The canonical SMILES for 1-butyl-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-phenylurea is CCCCN(Cc1cc(Cl)cc(Cl)c1O)C(=O)Nc1ccccc1.
What is the InChIKey of 1-butyl-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-phenylurea?
The InChIKey is AYBZPORZUSISPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O2/c1-2-3-9-22(18(24)21-15-7-5-4-6-8-15)12-13-10-14(19)11-16(20)17(13)23/h4-8,10-11,23H,2-3,9,12H2,1H3,(H,21,24).
What are the key properties of 1-butyl-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-phenylurea?
1-butyl-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-phenylurea has a molecular weight of 367.28 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-3-phenylurea is sourced from PubChem (CID 46229462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).