1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea

C17H17N3O — CID 107654436

IUPAC1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea
SMILESNCC#Cc1ccc(NC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C17H17N3O/c18-12-4-7-14-8-10-16(11-9-14)20-17(21)19-13-15-5-2-1-3-6-15/h1-3,5-6,8-11H,12-13,18H2,(H2,19,20,21)
InChIKeyHKDOZIGTEPEBBW-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.32
Rot. Bonds3

About 1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea

1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea (PubChem CID 107654436) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea.

Molecular Properties

Compound Name1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea
PubChem CID107654436
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea
SMILESNCC#Cc1ccc(NC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C17H17N3O/c18-12-4-7-14-8-10-16(11-9-14)20-17(21)19-13-15-5-2-1-3-6-15/h1-3,5-6,8-11H,12-13,18H2,(H2,19,20,21)
InChIKeyHKDOZIGTEPEBBW-UHFFFAOYSA-N
XLogP2.32
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea 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

1-(4-anilinophenyl)-3-benzylurea
CID 24664594
1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825541
1-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-benzylurea
CID 107654438
N-[4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide
CID 151828109
1-benzyl-3-(4-methylidenearsanylphenyl)urea
CID 158613945
4-[(phenylcarbamoylamino)methyl]benzamide
CID 47118035
1-benzyl-3-[4-(methanesulfonamido)phenyl]urea
CID 32521055
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
N-[4-(3-aminoprop-1-ynyl)phenyl]-2-methylbenzamide
CID 60803408
4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide
CID 60845155
N-[4-(benzylcarbamoylamino)phenyl]-3-methylbutanamide
CID 32537851
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea?
The IUPAC name of 1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea (CID 107654436) is 1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea.
What is the SMILES notation for 1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea?
The canonical SMILES for 1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea is NCC#Cc1ccc(NC(=O)NCc2ccccc2)cc1.
What is the InChIKey of 1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea?
The InChIKey is HKDOZIGTEPEBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c18-12-4-7-14-8-10-16(11-9-14)20-17(21)19-13-15-5-2-1-3-6-15/h1-3,5-6,8-11H,12-13,18H2,(H2,19,20,21).
What are the key properties of 1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea?
1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea has a molecular weight of 279.34 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea is sourced from PubChem (CID 107654436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).