1-propyl-3-(3-pyridin-3-ylpropyl)urea

C12H19N3O — CID 110400279

IUPAC1-propyl-3-(3-pyridin-3-ylpropyl)urea
SMILESCCCNC(=O)NCCCc1cccnc1
InChIInChI=1S/C12H19N3O/c1-2-7-14-12(16)15-9-4-6-11-5-3-8-13-10-11/h3,5,8,10H,2,4,6-7,9H2,1H3,(H2,14,15,16)
InChIKeyYBKNDUMGLCOHFQ-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.72
Rot. Bonds6

About 1-propyl-3-(3-pyridin-3-ylpropyl)urea

1-propyl-3-(3-pyridin-3-ylpropyl)urea (PubChem CID 110400279) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-propyl-3-(3-pyridin-3-ylpropyl)urea.

Molecular Properties

Compound Name1-propyl-3-(3-pyridin-3-ylpropyl)urea
PubChem CID110400279
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name1-propyl-3-(3-pyridin-3-ylpropyl)urea
SMILESCCCNC(=O)NCCCc1cccnc1
InChIInChI=1S/C12H19N3O/c1-2-7-14-12(16)15-9-4-6-11-5-3-8-13-10-11/h3,5,8,10H,2,4,6-7,9H2,1H3,(H2,14,15,16)
InChIKeyYBKNDUMGLCOHFQ-UHFFFAOYSA-N
XLogP1.72
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-propyl-3-(2-pyridin-3-ylethyl)urea
CID 115578203
methyl N-(4-pyridin-3-ylbutyl)carbamate
CID 110661300
1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea
CID 71770552
N-(4-pyridin-3-ylbutyl)pyridine-3-carboxamide
CID 110661295
N-butyl-N'-(pyridin-3-ylmethyl)oxamide
CID 21212895
3-methyl-N-(4-pyridin-3-ylbutyl)butanamide
CID 110661269
2-(4-methoxyphenyl)-N-(3-pyridin-3-ylpropyl)acetamide
CID 110400247
2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid
CID 115430903
1-methyl-3-propyl-1-(pyridin-3-ylmethyl)urea
CID 78786415
3-(3,4-dimethylphenyl)-N-(3-pyridin-3-ylpropyl)propanamide
CID 91761122
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
pyridin-3-ylmethyl N-butylcarbamate
CID 14002804

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-(3-pyridin-3-ylpropyl)urea?
The IUPAC name of 1-propyl-3-(3-pyridin-3-ylpropyl)urea (CID 110400279) is 1-propyl-3-(3-pyridin-3-ylpropyl)urea.
What is the SMILES notation for 1-propyl-3-(3-pyridin-3-ylpropyl)urea?
The canonical SMILES for 1-propyl-3-(3-pyridin-3-ylpropyl)urea is CCCNC(=O)NCCCc1cccnc1.
What is the InChIKey of 1-propyl-3-(3-pyridin-3-ylpropyl)urea?
The InChIKey is YBKNDUMGLCOHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-2-7-14-12(16)15-9-4-6-11-5-3-8-13-10-11/h3,5,8,10H,2,4,6-7,9H2,1H3,(H2,14,15,16).
What are the key properties of 1-propyl-3-(3-pyridin-3-ylpropyl)urea?
1-propyl-3-(3-pyridin-3-ylpropyl)urea has a molecular weight of 221.30 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-(3-pyridin-3-ylpropyl)urea is sourced from PubChem (CID 110400279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).