N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide

C17H21N3O2 — CID 108922106

IUPACN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC2CCN(C(=O)CC#N)CC2)c1
InChIInChI=1S/C17H21N3O2/c1-13-3-2-4-15(11-13)17(22)19-12-14-6-9-20(10-7-14)16(21)5-8-18/h2-4,11,14H,5-7,9-10,12H2,1H3,(H,19,22)
InChIKeyBVXKLUKXMMBFGB-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.88
Rot. Bonds4

About N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide

N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide (PubChem CID 108922106) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide
PubChem CID108922106
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC NameN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC2CCN(C(=O)CC#N)CC2)c1
InChIInChI=1S/C17H21N3O2/c1-13-3-2-4-15(11-13)17(22)19-12-14-6-9-20(10-7-14)16(21)5-8-18/h2-4,11,14H,5-7,9-10,12H2,1H3,(H,19,22)
InChIKeyBVXKLUKXMMBFGB-UHFFFAOYSA-N
XLogP1.88
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(4-methylphenyl)acetamide
CID 108922214
tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99854116
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 108922184
2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide
CID 108921968
[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927299
N-[(4-bromocyclohexyl)methyl]-3-methylbenzamide
CID 106134528
2-chloro-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-6-fluorobenzamide
CID 108922186
3-methyl-N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110640446
N-[(1-acetylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 110736146
3-methyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895986
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide
CID 108922060
3-methoxy-N-[[1-(3-methoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 17385439

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide (CID 108922106) is N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC2CCN(C(=O)CC#N)CC2)c1.
What is the InChIKey of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide?
The InChIKey is BVXKLUKXMMBFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13-3-2-4-15(11-13)17(22)19-12-14-6-9-20(10-7-14)16(21)5-8-18/h2-4,11,14H,5-7,9-10,12H2,1H3,(H,19,22).
What are the key properties of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide?
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide has a molecular weight of 299.37 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 108922106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).