1-benzylpiperidine-2-carbonitrile;4-methylbenzene-1,3-dicarboxylic acid

C22H24N2O4 — CID 174558531

IUPAC1-benzylpiperidine-2-carbonitrile;4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1ccc(C(=O)O)cc1C(=O)O.N#CC1CCCCN1Cc1ccccc1
InChIInChI=1S/C13H16N2.C9H8O4/c14-10-13-8-4-5-9-15(13)11-12-6-2-1-3-7-12;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-3,6-7,13H,4-5,8-9,11H2;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyBPYNPWDISIQEKT-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.96
Rot. Bonds4

About 1-benzylpiperidine-2-carbonitrile;4-methylbenzene-1,3-dicarboxylic acid

1-benzylpiperidine-2-carbonitrile;4-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174558531) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-benzylpiperidine-2-carbonitrile;4-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-benzylpiperidine-2-carbonitrile;4-methylbenzene-1,3-dicarboxylic acid
PubChem CID174558531
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name1-benzylpiperidine-2-carbonitrile;4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1ccc(C(=O)O)cc1C(=O)O.N#CC1CCCCN1Cc1ccccc1
InChIInChI=1S/C13H16N2.C9H8O4/c14-10-13-8-4-5-9-15(13)11-12-6-2-1-3-7-12;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-3,6-7,13H,4-5,8-9,11H2;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyBPYNPWDISIQEKT-UHFFFAOYSA-N
XLogP3.96
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-N-[(1-benzylpiperidin-2-yl)methyl]-2-methylbenzamide
CID 120645194
(2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile
CID 95967687
(2R)-1-benzyl-2-(2-phenylethynyl)piperidine
CID 177422623
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid
CID 114337900
N-(1-benzylpiperidin-2-yl)-4-hydroxybenzamide
CID 141121427
(2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide
CID 124607982
(2R)-1-benzylpiperidin-2-amine
CID 97050484
4-methylbenzene-1,3-dicarboxylic acid;1,1,1-trifluoro-N-[2-(piperidin-1-ylmethyl)phenyl]methanesulfonamide
CID 174632356
3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid
CID 122030312
3-methyl-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid
CID 114485591

Frequently Asked Questions

What is the IUPAC name of 1-benzylpiperidine-2-carbonitrile;4-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 1-benzylpiperidine-2-carbonitrile;4-methylbenzene-1,3-dicarboxylic acid (CID 174558531) is 1-benzylpiperidine-2-carbonitrile;4-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-benzylpiperidine-2-carbonitrile;4-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 1-benzylpiperidine-2-carbonitrile;4-methylbenzene-1,3-dicarboxylic acid is Cc1ccc(C(=O)O)cc1C(=O)O.N#CC1CCCCN1Cc1ccccc1.
What is the InChIKey of 1-benzylpiperidine-2-carbonitrile;4-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is BPYNPWDISIQEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2.C9H8O4/c14-10-13-8-4-5-9-15(13)11-12-6-2-1-3-7-12;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-3,6-7,13H,4-5,8-9,11H2;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-benzylpiperidine-2-carbonitrile;4-methylbenzene-1,3-dicarboxylic acid?
1-benzylpiperidine-2-carbonitrile;4-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 380.44 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpiperidine-2-carbonitrile;4-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174558531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).