3-benzyl-1-carbamimidoyl-1-(3-pyridin-3-ylpropyl)urea

C17H21N5O — CID 57094387

IUPAC3-benzyl-1-carbamimidoyl-1-(3-pyridin-3-ylpropyl)urea
SMILES[H]/N=C(\N)N(CCCc1cccnc1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H21N5O/c18-16(19)22(11-5-9-14-8-4-10-20-12-14)17(23)21-13-15-6-2-1-3-7-15/h1-4,6-8,10,12H,5,9,11,13H2,(H3,18,19)(H,21,23)
InChIKeyNALHVEFHBLHZNH-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.12
Rot. Bonds6

About 3-benzyl-1-carbamimidoyl-1-(3-pyridin-3-ylpropyl)urea

3-benzyl-1-carbamimidoyl-1-(3-pyridin-3-ylpropyl)urea (PubChem CID 57094387) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-benzyl-1-carbamimidoyl-1-(3-pyridin-3-ylpropyl)urea.

Molecular Properties

Compound Name3-benzyl-1-carbamimidoyl-1-(3-pyridin-3-ylpropyl)urea
PubChem CID57094387
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name3-benzyl-1-carbamimidoyl-1-(3-pyridin-3-ylpropyl)urea
SMILES[H]/N=C(\N)N(CCCc1cccnc1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H21N5O/c18-16(19)22(11-5-9-14-8-4-10-20-12-14)17(23)21-13-15-6-2-1-3-7-15/h1-4,6-8,10,12H,5,9,11,13H2,(H3,18,19)(H,21,23)
InChIKeyNALHVEFHBLHZNH-UHFFFAOYSA-N
XLogP2.12
TPSA95.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.12
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'}

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Related Compounds

3-benzyl-1-carbamimidoyl-1-(2-pyridin-3-ylethyl)urea
CID 57236227
1-carbamimidoyl-3-cyclobutyl-1-(3-pyridin-3-ylpropyl)urea
CID 57086536
1-carbamimidoyl-3-prop-2-enyl-1-(3-pyridin-4-ylpropyl)urea
CID 57053090
3-pyridin-3-ylpropyl N-benzylcarbamate
CID 10333345
2-[carboxymethyl(pyridin-3-ylmethylcarbamoyl)amino]acetic acid
CID 63645773
1-carbamimidoyl-3-(2-phenylmethoxyethyl)-1-pyridin-3-ylurea
CID 54471737
1-benzyl-1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 110706293
3-[ethyl(pyridin-3-ylmethylcarbamoyl)amino]propanoic acid
CID 61200236
2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide
CID 143015774
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
N-benzyl-2-pyridin-3-ylethanamine
CID 60761296
N-(2-phenylethyl)-4-pyridin-3-ylbutanamide
CID 110410890

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-carbamimidoyl-1-(3-pyridin-3-ylpropyl)urea?
The IUPAC name of 3-benzyl-1-carbamimidoyl-1-(3-pyridin-3-ylpropyl)urea (CID 57094387) is 3-benzyl-1-carbamimidoyl-1-(3-pyridin-3-ylpropyl)urea.
What is the SMILES notation for 3-benzyl-1-carbamimidoyl-1-(3-pyridin-3-ylpropyl)urea?
The canonical SMILES for 3-benzyl-1-carbamimidoyl-1-(3-pyridin-3-ylpropyl)urea is [H]/N=C(\N)N(CCCc1cccnc1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-carbamimidoyl-1-(3-pyridin-3-ylpropyl)urea?
The InChIKey is NALHVEFHBLHZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c18-16(19)22(11-5-9-14-8-4-10-20-12-14)17(23)21-13-15-6-2-1-3-7-15/h1-4,6-8,10,12H,5,9,11,13H2,(H3,18,19)(H,21,23).
What are the key properties of 3-benzyl-1-carbamimidoyl-1-(3-pyridin-3-ylpropyl)urea?
3-benzyl-1-carbamimidoyl-1-(3-pyridin-3-ylpropyl)urea has a molecular weight of 311.39 g/mol, XLogP of 2.12, 6 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-(3-pyridin-3-ylpropyl)urea is sourced from PubChem (CID 57094387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).