1-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-propylurea

C17H22N4O2 — CID 110820501

IUPAC1-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-propylurea
SMILESCCCNC(=O)NC1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C17H22N4O2/c1-2-8-19-17(23)20-15-6-9-21(10-7-15)16(22)14-5-3-4-13(11-14)12-18/h3-5,11,15H,2,6-10H2,1H3,(H2,19,20,23)
InChIKeyHKWNAIISIKAMIR-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.87
Rot. Bonds4

About 1-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-propylurea

1-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-propylurea (PubChem CID 110820501) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-propylurea.

Molecular Properties

Compound Name1-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-propylurea
PubChem CID110820501
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-propylurea
SMILESCCCNC(=O)NC1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C17H22N4O2/c1-2-8-19-17(23)20-15-6-9-21(10-7-15)16(22)14-5-3-4-13(11-14)12-18/h3-5,11,15H,2,6-10H2,1H3,(H2,19,20,23)
InChIKeyHKWNAIISIKAMIR-UHFFFAOYSA-N
XLogP1.87
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-cyanobenzoyl)piperidin-4-yl]pyridine-4-carboxamide
CID 110820488
N-(1-acetylpiperidin-4-yl)-3-cyanobenzamide
CID 46612755
N-(1-acetylpyrrolidin-3-yl)-3-cyanobenzamide
CID 110871344
N-[1-(3-cyanobenzoyl)piperidin-4-yl]pyridine-2-carboxamide
CID 110820497
3-cyano-N-[1-(furan-3-carbonyl)piperidin-4-yl]benzamide
CID 38209527
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
methyl 4-[(3-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 86841427
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
1-[1-(2-methylbenzoyl)piperidin-4-yl]-3-propylurea
CID 110820264
3-cyano-N-[1-(thiophene-2-carbonyl)piperidin-4-yl]benzamide
CID 110820149

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-propylurea?
The IUPAC name of 1-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-propylurea (CID 110820501) is 1-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-propylurea.
What is the SMILES notation for 1-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-propylurea?
The canonical SMILES for 1-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-propylurea is CCCNC(=O)NC1CCN(C(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of 1-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-propylurea?
The InChIKey is HKWNAIISIKAMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-2-8-19-17(23)20-15-6-9-21(10-7-15)16(22)14-5-3-4-13(11-14)12-18/h3-5,11,15H,2,6-10H2,1H3,(H2,19,20,23).
What are the key properties of 1-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-propylurea?
1-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-propylurea has a molecular weight of 314.39 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-propylurea is sourced from PubChem (CID 110820501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).