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

C20H23N3O — CID 90554297

IUPAC1-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-phenylethyl)urea
SMILESCN(C)c1ccc(C#CCNC(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C20H23N3O/c1-23(2)19-12-10-18(11-13-19)9-6-15-21-20(24)22-16-14-17-7-4-3-5-8-17/h3-5,7-8,10-13H,14-16H2,1-2H3,(H2,21,22,24)
InChIKeyHJVOOOUVUNDOSR-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.65
Rot. Bonds5

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

1-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-phenylethyl)urea (PubChem CID 90554297) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-phenylethyl)urea
PubChem CID90554297
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name1-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-phenylethyl)urea
SMILESCN(C)c1ccc(C#CCNC(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C20H23N3O/c1-23(2)19-12-10-18(11-13-19)9-6-15-21-20(24)22-16-14-17-7-4-3-5-8-17/h3-5,7-8,10-13H,14-16H2,1-2H3,(H2,21,22,24)
InChIKeyHJVOOOUVUNDOSR-UHFFFAOYSA-N
XLogP2.65
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.65
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

N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2,2-diphenylacetamide
CID 90551907
2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide
CID 90551897
1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
CID 90554279
N-[2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide
CID 16889411
1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3-phenylpropyl)urea
CID 90554436
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
1-[3-(4-acetylphenyl)prop-2-ynyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 90553295
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438588
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104180
1-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea
CID 110307179
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924358
3-(4-tert-butylphenyl)-N-(2-phenylethyl)prop-2-ynamide
CID 68944903

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-phenylethyl)urea (CID 90554297) is 1-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-phenylethyl)urea is CN(C)c1ccc(C#CCNC(=O)NCCc2ccccc2)cc1.
What is the InChIKey of 1-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-phenylethyl)urea?
The InChIKey is HJVOOOUVUNDOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-23(2)19-12-10-18(11-13-19)9-6-15-21-20(24)22-16-14-17-7-4-3-5-8-17/h3-5,7-8,10-13H,14-16H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-phenylethyl)urea?
1-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-phenylethyl)urea has a molecular weight of 321.42 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 90554297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).