1-(2,5-dimethylphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)but-3-yn-2-yl]urea

C22H23N3O2 — CID 176667616

IUPAC1-(2,5-dimethylphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)but-3-yn-2-yl]urea
SMILESCc1ccc(C)c(NC(=O)NC(C)C#Cc2ccc3c(c2)CCC(=O)N3)c1
InChIInChI=1S/C22H23N3O2/c1-14-4-5-15(2)20(12-14)25-22(27)23-16(3)6-7-17-8-10-19-18(13-17)9-11-21(26)24-19/h4-5,8,10,12-13,16H,9,11H2,1-3H3,(H,24,26)(H2,23,25,27)
InChIKeyGKLSNIMEDJULNA-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.75
Rot. Bonds2

About 1-(2,5-dimethylphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)but-3-yn-2-yl]urea

1-(2,5-dimethylphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)but-3-yn-2-yl]urea (PubChem CID 176667616) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)but-3-yn-2-yl]urea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)but-3-yn-2-yl]urea
PubChem CID176667616
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name1-(2,5-dimethylphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)but-3-yn-2-yl]urea
SMILESCc1ccc(C)c(NC(=O)NC(C)C#Cc2ccc3c(c2)CCC(=O)N3)c1
InChIInChI=1S/C22H23N3O2/c1-14-4-5-15(2)20(12-14)25-22(27)23-16(3)6-7-17-8-10-19-18(13-17)9-11-21(26)24-19/h4-5,8,10,12-13,16H,9,11H2,1-3H3,(H,24,26)(H2,23,25,27)
InChIKeyGKLSNIMEDJULNA-UHFFFAOYSA-N
XLogP3.75
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)but-3-yn-2-yl]urea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)but-3-yn-2-yl]urea (CID 176667616) is 1-(2,5-dimethylphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)but-3-yn-2-yl]urea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)but-3-yn-2-yl]urea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)but-3-yn-2-yl]urea is Cc1ccc(C)c(NC(=O)NC(C)C#Cc2ccc3c(c2)CCC(=O)N3)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)but-3-yn-2-yl]urea?
The InChIKey is GKLSNIMEDJULNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-14-4-5-15(2)20(12-14)25-22(27)23-16(3)6-7-17-8-10-19-18(13-17)9-11-21(26)24-19/h4-5,8,10,12-13,16H,9,11H2,1-3H3,(H,24,26)(H2,23,25,27).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)but-3-yn-2-yl]urea?
1-(2,5-dimethylphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)but-3-yn-2-yl]urea has a molecular weight of 361.45 g/mol, XLogP of 3.75, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)but-3-yn-2-yl]urea is sourced from PubChem (CID 176667616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).