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

C21H25N3O — CID 90554436

IUPAC1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3-phenylpropyl)urea
SMILESCN(C)c1ccccc1C#CCNC(=O)NCCCc1ccccc1
InChIInChI=1S/C21H25N3O/c1-24(2)20-15-7-6-13-19(20)14-9-17-23-21(25)22-16-8-12-18-10-4-3-5-11-18/h3-7,10-11,13,15H,8,12,16-17H2,1-2H3,(H2,22,23,25)
InChIKeyIPNPUXRDUNZUHX-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.04
Rot. Bonds6

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

1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3-phenylpropyl)urea (PubChem CID 90554436) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3-phenylpropyl)urea
PubChem CID90554436
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3-phenylpropyl)urea
SMILESCN(C)c1ccccc1C#CCNC(=O)NCCCc1ccccc1
InChIInChI=1S/C21H25N3O/c1-24(2)20-15-7-6-13-19(20)14-9-17-23-21(25)22-16-8-12-18-10-4-3-5-11-18/h3-7,10-11,13,15H,8,12,16-17H2,1-2H3,(H2,22,23,25)
InChIKeyIPNPUXRDUNZUHX-UHFFFAOYSA-N
XLogP3.04
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-phenylethyl)urea
CID 90554297
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]pentanamide
CID 90552073
1-ethyl-3-(3-phenylpropyl)urea
CID 11769661
1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3-methylphenyl)urea
CID 90554402
1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea
CID 101049094
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methylbenzamide
CID 90552098
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-(4-methylphenoxy)acetamide
CID 90552168
1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
CID 90552583
3-(5-phenylpentylcarbamoylamino)propanoic acid
CID 122000469
4-(5-phenylpentylcarbamoylamino)butanoic acid
CID 122000470
2-[benzyl(methyl)amino]-N-(3-phenylpropyl)acetamide
CID 78787240
2-[2-(3-phenylpropylcarbamoylamino)ethoxy]acetic acid
CID 79463144

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3-phenylpropyl)urea?
The IUPAC name of 1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3-phenylpropyl)urea (CID 90554436) is 1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3-phenylpropyl)urea is CN(C)c1ccccc1C#CCNC(=O)NCCCc1ccccc1.
What is the InChIKey of 1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3-phenylpropyl)urea?
The InChIKey is IPNPUXRDUNZUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-24(2)20-15-7-6-13-19(20)14-9-17-23-21(25)22-16-8-12-18-10-4-3-5-11-18/h3-7,10-11,13,15H,8,12,16-17H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3-phenylpropyl)urea?
1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3-phenylpropyl)urea has a molecular weight of 335.45 g/mol, XLogP of 3.04, 6 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-phenylpropyl)urea is sourced from PubChem (CID 90554436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).