3-benzyl-1-carbamimidoyl-1-(2-pyridin-3-ylethyl)urea

C16H19N5O — CID 57236227

IUPAC3-benzyl-1-carbamimidoyl-1-(2-pyridin-3-ylethyl)urea
SMILES[H]/N=C(\N)N(CCc1cccnc1)C(=O)NCc1ccccc1
InChIInChI=1S/C16H19N5O/c17-15(18)21(10-8-14-7-4-9-19-11-14)16(22)20-12-13-5-2-1-3-6-13/h1-7,9,11H,8,10,12H2,(H3,17,18)(H,20,22)
InChIKeyHETCKEGSZHVBTR-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.73
Rot. Bonds5

About 3-benzyl-1-carbamimidoyl-1-(2-pyridin-3-ylethyl)urea

3-benzyl-1-carbamimidoyl-1-(2-pyridin-3-ylethyl)urea (PubChem CID 57236227) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-benzyl-1-carbamimidoyl-1-(2-pyridin-3-ylethyl)urea.

Molecular Properties

Compound Name3-benzyl-1-carbamimidoyl-1-(2-pyridin-3-ylethyl)urea
PubChem CID57236227
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name3-benzyl-1-carbamimidoyl-1-(2-pyridin-3-ylethyl)urea
SMILES[H]/N=C(\N)N(CCc1cccnc1)C(=O)NCc1ccccc1
InChIInChI=1S/C16H19N5O/c17-15(18)21(10-8-14-7-4-9-19-11-14)16(22)20-12-13-5-2-1-3-6-13/h1-7,9,11H,8,10,12H2,(H3,17,18)(H,20,22)
InChIKeyHETCKEGSZHVBTR-UHFFFAOYSA-N
XLogP1.73
TPSA95.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-benzyl-1-carbamimidoyl-1-(2-pyridin-3-ylethyl)urea 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-benzyl-1-carbamimidoyl-1-(3-pyridin-3-ylpropyl)urea
CID 57094387
1-carbamimidoyl-3-cyclobutyl-1-(3-pyridin-3-ylpropyl)urea
CID 57086536
3-pyridin-3-ylpropyl N-benzylcarbamate
CID 10333345
1-carbamimidoyl-3-(2-phenylmethoxyethyl)-1-pyridin-3-ylurea
CID 54471737
2-[carboxymethyl(pyridin-3-ylmethylcarbamoyl)amino]acetic acid
CID 63645773
1-benzyl-1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 110706293
2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide
CID 143015774
1-carbamimidoyl-3-prop-2-enyl-1-(3-pyridin-4-ylpropyl)urea
CID 57053090
N-benzyl-2-pyridin-3-ylethanamine
CID 60761296
1-benzyl-1-propan-2-yl-3-(pyridin-3-ylmethyl)urea
CID 110706279
3-[ethyl(pyridin-3-ylmethylcarbamoyl)amino]propanoic acid
CID 61200236
N-benzylpyridine-3-carboxamide chloride
CID 21204170

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-carbamimidoyl-1-(2-pyridin-3-ylethyl)urea?
The IUPAC name of 3-benzyl-1-carbamimidoyl-1-(2-pyridin-3-ylethyl)urea (CID 57236227) is 3-benzyl-1-carbamimidoyl-1-(2-pyridin-3-ylethyl)urea.
What is the SMILES notation for 3-benzyl-1-carbamimidoyl-1-(2-pyridin-3-ylethyl)urea?
The canonical SMILES for 3-benzyl-1-carbamimidoyl-1-(2-pyridin-3-ylethyl)urea is [H]/N=C(\N)N(CCc1cccnc1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-carbamimidoyl-1-(2-pyridin-3-ylethyl)urea?
The InChIKey is HETCKEGSZHVBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c17-15(18)21(10-8-14-7-4-9-19-11-14)16(22)20-12-13-5-2-1-3-6-13/h1-7,9,11H,8,10,12H2,(H3,17,18)(H,20,22).
What are the key properties of 3-benzyl-1-carbamimidoyl-1-(2-pyridin-3-ylethyl)urea?
3-benzyl-1-carbamimidoyl-1-(2-pyridin-3-ylethyl)urea has a molecular weight of 297.36 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-carbamimidoyl-1-(2-pyridin-3-ylethyl)urea is sourced from PubChem (CID 57236227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).