3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea

C15H21N3O — CID 79161390

IUPAC3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1cc(C#CCN)ccc1C
InChIInChI=1S/C15H21N3O/c1-4-18(5-2)15(19)17-14-11-13(7-6-10-16)9-8-12(14)3/h8-9,11H,4-5,10,16H2,1-3H3,(H,17,19)
InChIKeyKVNWKARRDFRYHL-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.18
Rot. Bonds3

About 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea

3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea (PubChem CID 79161390) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea
PubChem CID79161390
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1cc(C#CCN)ccc1C
InChIInChI=1S/C15H21N3O/c1-4-18(5-2)15(19)17-14-11-13(7-6-10-16)9-8-12(14)3/h8-9,11H,4-5,10,16H2,1-3H3,(H,17,19)
InChIKeyKVNWKARRDFRYHL-UHFFFAOYSA-N
XLogP2.18
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea
CID 79162677
3-(5-cyano-2-methylphenyl)-1,1-diethylurea
CID 78983855
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpentanamide
CID 60814231
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide
CID 79161151
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002397
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide
CID 63832250
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]morpholine-4-carboxamide
CID 79151985
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 60815224
5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-2-methylbenzamide
CID 65310599
5-(3-aminoprop-1-ynyl)-N-ethyl-2-methyl-N-(2-methylbutyl)benzamide
CID 79482914
1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea
CID 79162284
methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
CID 60813432

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea?
The IUPAC name of 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea (CID 79161390) is 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea.
What is the SMILES notation for 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea?
The canonical SMILES for 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea is CCN(CC)C(=O)Nc1cc(C#CCN)ccc1C.
What is the InChIKey of 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea?
The InChIKey is KVNWKARRDFRYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-4-18(5-2)15(19)17-14-11-13(7-6-10-16)9-8-12(14)3/h8-9,11H,4-5,10,16H2,1-3H3,(H,17,19).
What are the key properties of 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea?
3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea has a molecular weight of 259.35 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea is sourced from PubChem (CID 79161390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).