1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea

C21H25N3O3 — CID 71792908

IUPAC1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC
InChIInChI=1S/C21H25N3O3/c1-24(16-17-10-5-4-6-11-17)15-8-7-14-22-21(25)23-18-12-9-13-19(26-2)20(18)27-3/h4-6,9-13H,14-16H2,1-3H3,(H2,22,23,25)
InChIKeyBVVRLCIBHUVKNW-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.96
Rot. Bonds7

About 1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea

1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea (PubChem CID 71792908) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea
PubChem CID71792908
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC
InChIInChI=1S/C21H25N3O3/c1-24(16-17-10-5-4-6-11-17)15-8-7-14-22-21(25)23-18-12-9-13-19(26-2)20(18)27-3/h4-6,9-13H,14-16H2,1-3H3,(H2,22,23,25)
InChIKeyBVVRLCIBHUVKNW-UHFFFAOYSA-N
XLogP2.96
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)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

1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
CID 90554302
1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575382
N-[4-[benzyl(methyl)amino]but-2-ynyl]acetamide
CID 21390504
4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide
CID 90553408
1-benzyl-3-(3-methoxy-2-methylphenyl)urea
CID 2823230
(2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide
CID 95985585
(2R)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide
CID 95985586
1-(2,3-dimethoxyphenyl)-3-[2-hydroxy-2-(4-phenylphenyl)propyl]urea
CID 90497664
1-(2,3-dimethoxyphenyl)-3-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 30521007
1-(2,3-dimethoxyphenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea
CID 90579478
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-naphthalen-1-ylurea
CID 17470191
1-(2,3-dimethoxyphenyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea
CID 90535991

Frequently Asked Questions

What is the IUPAC name of 1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea?
The IUPAC name of 1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea (CID 71792908) is 1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea?
The canonical SMILES for 1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea is COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC.
What is the InChIKey of 1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea?
The InChIKey is BVVRLCIBHUVKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-24(16-17-10-5-4-6-11-17)15-8-7-14-22-21(25)23-18-12-9-13-19(26-2)20(18)27-3/h4-6,9-13H,14-16H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea?
1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea has a molecular weight of 367.45 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea is sourced from PubChem (CID 71792908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).