1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea

C14H17N3O — CID 55203285

IUPAC1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea
SMILESCc1ccc(NC(=O)NC2CC2)cc1C#CCN
InChIInChI=1S/C14H17N3O/c1-10-4-5-13(9-11(10)3-2-8-15)17-14(18)16-12-6-7-12/h4-5,9,12H,6-8,15H2,1H3,(H2,16,17,18)
InChIKeyBAKNMLOBLDPPNA-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.59
Rot. Bonds2

About 1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea

1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea (PubChem CID 55203285) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea
PubChem CID55203285
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea
SMILESCc1ccc(NC(=O)NC2CC2)cc1C#CCN
InChIInChI=1S/C14H17N3O/c1-10-4-5-13(9-11(10)3-2-8-15)17-14(18)16-12-6-7-12/h4-5,9,12H,6-8,15H2,1H3,(H2,16,17,18)
InChIKeyBAKNMLOBLDPPNA-UHFFFAOYSA-N
XLogP1.59
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea
CID 116658808
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-2-cyclohexylacetamide
CID 63333889
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide
CID 63334244
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]benzamide
CID 63334197
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-2-methoxy-2-methylpropanamide
CID 103021981
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-3-carboxamide
CID 114826630
1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220
1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea
CID 104781003
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021982
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide
CID 102922475
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]furan-3-carboxamide
CID 55202900
1-(4-bromo-3-methylphenyl)-3-cyclopropylurea
CID 47127436

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea?
The IUPAC name of 1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea (CID 55203285) is 1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea is Cc1ccc(NC(=O)NC2CC2)cc1C#CCN.
What is the InChIKey of 1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea?
The InChIKey is BAKNMLOBLDPPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10-4-5-13(9-11(10)3-2-8-15)17-14(18)16-12-6-7-12/h4-5,9,12H,6-8,15H2,1H3,(H2,16,17,18).
What are the key properties of 1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea?
1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea has a molecular weight of 243.31 g/mol, XLogP of 1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea is sourced from PubChem (CID 55203285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).