1-benzyl-1-prop-2-enyl-3-(2-pyridin-3-ylethyl)urea

C18H21N3O — CID 87003527

IUPAC1-benzyl-1-prop-2-enyl-3-(2-pyridin-3-ylethyl)urea
SMILESC=CCN(Cc1ccccc1)C(=O)NCCc1cccnc1
InChIInChI=1S/C18H21N3O/c1-2-13-21(15-17-7-4-3-5-8-17)18(22)20-12-10-16-9-6-11-19-14-16/h2-9,11,14H,1,10,12-13,15H2,(H,20,22)
InChIKeyONASVVRPSXNJQM-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.02
Rot. Bonds7

About 1-benzyl-1-prop-2-enyl-3-(2-pyridin-3-ylethyl)urea

1-benzyl-1-prop-2-enyl-3-(2-pyridin-3-ylethyl)urea (PubChem CID 87003527) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-benzyl-1-prop-2-enyl-3-(2-pyridin-3-ylethyl)urea.

Molecular Properties

Compound Name1-benzyl-1-prop-2-enyl-3-(2-pyridin-3-ylethyl)urea
PubChem CID87003527
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name1-benzyl-1-prop-2-enyl-3-(2-pyridin-3-ylethyl)urea
SMILESC=CCN(Cc1ccccc1)C(=O)NCCc1cccnc1
InChIInChI=1S/C18H21N3O/c1-2-13-21(15-17-7-4-3-5-8-17)18(22)20-12-10-16-9-6-11-19-14-16/h2-9,11,14H,1,10,12-13,15H2,(H,20,22)
InChIKeyONASVVRPSXNJQM-UHFFFAOYSA-N
XLogP3.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl(2-pyridin-3-ylethylcarbamoyl)amino]acetic acid
CID 63645112
1,1-dimethyl-3-(2-pyridin-3-ylethyl)urea
CID 110872248
N-(2-phenylethyl)-4-pyridin-3-ylbutanamide
CID 110410890
1-benzyl-3-phenyl-1-prop-2-enylurea
CID 34697540
N-[(4-phenylphenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 42796236
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
1,1-dibenzyl-3-[2-(4-fluorophenyl)ethyl]urea
CID 108902120
1,1-dibenzyl-3-[2-(4-methylphenyl)ethyl]urea
CID 108891110
2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid
CID 130696057
N-[2-(2-hydroxyphenyl)ethyl]-4-pyridin-3-ylbutanamide
CID 110614904
(3S)-N-prop-2-enyl-N-(pyridin-3-ylmethyl)oxolane-3-carboxamide
CID 95220390
N-prop-2-enyl-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)acetamide
CID 56750676

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-prop-2-enyl-3-(2-pyridin-3-ylethyl)urea?
The IUPAC name of 1-benzyl-1-prop-2-enyl-3-(2-pyridin-3-ylethyl)urea (CID 87003527) is 1-benzyl-1-prop-2-enyl-3-(2-pyridin-3-ylethyl)urea.
What is the SMILES notation for 1-benzyl-1-prop-2-enyl-3-(2-pyridin-3-ylethyl)urea?
The canonical SMILES for 1-benzyl-1-prop-2-enyl-3-(2-pyridin-3-ylethyl)urea is C=CCN(Cc1ccccc1)C(=O)NCCc1cccnc1.
What is the InChIKey of 1-benzyl-1-prop-2-enyl-3-(2-pyridin-3-ylethyl)urea?
The InChIKey is ONASVVRPSXNJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-2-13-21(15-17-7-4-3-5-8-17)18(22)20-12-10-16-9-6-11-19-14-16/h2-9,11,14H,1,10,12-13,15H2,(H,20,22).
What are the key properties of 1-benzyl-1-prop-2-enyl-3-(2-pyridin-3-ylethyl)urea?
1-benzyl-1-prop-2-enyl-3-(2-pyridin-3-ylethyl)urea has a molecular weight of 295.39 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-prop-2-enyl-3-(2-pyridin-3-ylethyl)urea is sourced from PubChem (CID 87003527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).