1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3,4-dimethylphenyl)urea

C20H23N3O — CID 90554417

IUPAC1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NCC#Cc2ccccc2N(C)C)cc1C
InChIInChI=1S/C20H23N3O/c1-15-11-12-18(14-16(15)2)22-20(24)21-13-7-9-17-8-5-6-10-19(17)23(3)4/h5-6,8,10-12,14H,13H2,1-4H3,(H2,21,22,24)
InChIKeyZIBYGYYXMOJUHL-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.54
Rot. Bonds3

About 1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3,4-dimethylphenyl)urea

1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3,4-dimethylphenyl)urea (PubChem CID 90554417) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3,4-dimethylphenyl)urea
PubChem CID90554417
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NCC#Cc2ccccc2N(C)C)cc1C
InChIInChI=1S/C20H23N3O/c1-15-11-12-18(14-16(15)2)22-20(24)21-13-7-9-17-8-5-6-10-19(17)23(3)4/h5-6,8,10-12,14H,13H2,1-4H3,(H2,21,22,24)
InChIKeyZIBYGYYXMOJUHL-UHFFFAOYSA-N
XLogP3.54
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.54
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-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3-methylphenyl)urea
CID 90554402
1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3-phenylpropyl)urea
CID 90554436
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2,2-dimethylpropanamide
CID 90552074
1-[4-(dimethylamino)-3-methylphenyl]-3-(2-hydroxyethyl)urea
CID 110894213
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]pentanamide
CID 90552073
1-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)urea
CID 47192222
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-4-phenylbenzamide
CID 90552151
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-(4-methylphenoxy)acetamide
CID 90552168
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]naphthalene-1-carboxamide
CID 90552148
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 90552032
1-(3,4-dimethylphenyl)-3-(2-methylphenyl)urea
CID 19165586

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3,4-dimethylphenyl)urea (CID 90554417) is 1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3,4-dimethylphenyl)urea is Cc1ccc(NC(=O)NCC#Cc2ccccc2N(C)C)cc1C.
What is the InChIKey of 1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3,4-dimethylphenyl)urea?
The InChIKey is ZIBYGYYXMOJUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-15-11-12-18(14-16(15)2)22-20(24)21-13-7-9-17-8-5-6-10-19(17)23(3)4/h5-6,8,10-12,14H,13H2,1-4H3,(H2,21,22,24).
What are the key properties of 1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3,4-dimethylphenyl)urea?
1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3,4-dimethylphenyl)urea has a molecular weight of 321.42 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 90554417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).