3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide

C16H21N3O — CID 77083170

IUPAC3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide
SMILESN#Cc1cccc(CN2CCC(CCC(N)=O)CC2)c1
InChIInChI=1S/C16H21N3O/c17-11-14-2-1-3-15(10-14)12-19-8-6-13(7-9-19)4-5-16(18)20/h1-3,10,13H,4-9,12H2,(H2,18,20)
InChIKeyMHTGKUAJINALHM-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.04
Rot. Bonds5

About 3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide

3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide (PubChem CID 77083170) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide
PubChem CID77083170
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide
SMILESN#Cc1cccc(CN2CCC(CCC(N)=O)CC2)c1
InChIInChI=1S/C16H21N3O/c17-11-14-2-1-3-15(10-14)12-19-8-6-13(7-9-19)4-5-16(18)20/h1-3,10,13H,4-9,12H2,(H2,18,20)
InChIKeyMHTGKUAJINALHM-UHFFFAOYSA-N
XLogP2.04
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884257
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile
CID 71857280
(3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide
CID 97144260
3-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride
CID 18621036
4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride
CID 18545464
N-[[(3R)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 95211193
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid
CID 62217880
3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile
CID 154755513

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide?
The IUPAC name of 3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide (CID 77083170) is 3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide.
What is the SMILES notation for 3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide?
The canonical SMILES for 3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide is N#Cc1cccc(CN2CCC(CCC(N)=O)CC2)c1.
What is the InChIKey of 3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide?
The InChIKey is MHTGKUAJINALHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c17-11-14-2-1-3-15(10-14)12-19-8-6-13(7-9-19)4-5-16(18)20/h1-3,10,13H,4-9,12H2,(H2,18,20).
What are the key properties of 3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide?
3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide has a molecular weight of 271.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 77083170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).