1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea

C24H21ClN2O2 — CID 90575002

IUPAC1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea
SMILESO=C(NCC#CCOc1ccccc1Cl)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21ClN2O2/c25-21-15-7-8-16-22(21)29-18-10-9-17-26-24(28)27-23(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-8,11-16,23H,17-18H2,(H2,26,27,28)
InChIKeyVTDYYNMCVYCNAZ-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.81
Rot. Bonds6

About 1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea

1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea (PubChem CID 90575002) has the molecular formula C24H21ClN2O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea
PubChem CID90575002
Molecular FormulaC24H21ClN2O2
Molecular Weight404.90 g/mol
Exact Mass404.13
IUPAC Name1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea
SMILESO=C(NCC#CCOc1ccccc1Cl)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21ClN2O2/c25-21-15-7-8-16-22(21)29-18-10-9-17-26-24(28)27-23(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-8,11-16,23H,17-18H2,(H2,26,27,28)
InChIKeyVTDYYNMCVYCNAZ-UHFFFAOYSA-N
XLogP4.81
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide
CID 90574886
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90574890
1-benzhydryl-3-prop-2-ynylurea
CID 41304336
4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide
CID 90574833
1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 121131563
1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90574998
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide
CID 90574822
5-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90574896
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
CID 90574825
1-benzhydryl-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 41328052
N-[4-(2-chlorophenoxy)but-2-ynyl]quinoline-2-carboxamide
CID 90574772
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide
CID 90574743

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea?
The IUPAC name of 1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea (CID 90575002) is 1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea.
What is the SMILES notation for 1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea?
The canonical SMILES for 1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea is O=C(NCC#CCOc1ccccc1Cl)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea?
The InChIKey is VTDYYNMCVYCNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2/c25-21-15-7-8-16-22(21)29-18-10-9-17-26-24(28)27-23(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-8,11-16,23H,17-18H2,(H2,26,27,28).
What are the key properties of 1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea?
1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea has a molecular weight of 404.90 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea is sourced from PubChem (CID 90575002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).