1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea

C18H17ClN2O2 — CID 90575362

IUPAC1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
SMILESCc1ccccc1OCC#CCNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2O2/c1-14-7-2-3-10-17(14)23-12-5-4-11-20-18(22)21-16-9-6-8-15(19)13-16/h2-3,6-10,13H,11-12H2,1H3,(H2,20,21,22)
InChIKeyJQFYEZQQTYMTEC-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.85
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea

1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea (PubChem CID 90575362) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
PubChem CID90575362
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
SMILESCc1ccccc1OCC#CCNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2O2/c1-14-7-2-3-10-17(14)23-12-5-4-11-20-18(22)21-16-9-6-8-15(19)13-16/h2-3,6-10,13H,11-12H2,1H3,(H2,20,21,22)
InChIKeyJQFYEZQQTYMTEC-UHFFFAOYSA-N
XLogP3.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883801
1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea
CID 90579458
1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575380
1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90575976
1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575382
2-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]benzamide
CID 90580585
1-(3-chlorophenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 976862
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 2553969
N-[3-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577447
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3-methoxyphenyl)urea
CID 90552806
1-(4-chloro-2-methylphenyl)-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969838
1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea
CID 9480040

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea (CID 90575362) is 1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea is Cc1ccccc1OCC#CCNC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea?
The InChIKey is JQFYEZQQTYMTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-14-7-2-3-10-17(14)23-12-5-4-11-20-18(22)21-16-9-6-8-15(19)13-16/h2-3,6-10,13H,11-12H2,1H3,(H2,20,21,22).
What are the key properties of 1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea?
1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea has a molecular weight of 328.80 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea is sourced from PubChem (CID 90575362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).