N-[1-(cyanomethyl)piperidin-4-yl]-3,4-dihydroxybenzamide

C14H17N3O3 — CID 103956985

IUPACN-[1-(cyanomethyl)piperidin-4-yl]-3,4-dihydroxybenzamide
SMILESN#CCN1CCC(NC(=O)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C14H17N3O3/c15-5-8-17-6-3-11(4-7-17)16-14(20)10-1-2-12(18)13(19)9-10/h1-2,9,11,18-19H,3-4,6-8H2,(H,16,20)
InChIKeyWJPUKKHULZGWEN-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.82
Rot. Bonds3

About N-[1-(cyanomethyl)piperidin-4-yl]-3,4-dihydroxybenzamide

N-[1-(cyanomethyl)piperidin-4-yl]-3,4-dihydroxybenzamide (PubChem CID 103956985) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-[1-(cyanomethyl)piperidin-4-yl]-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[1-(cyanomethyl)piperidin-4-yl]-3,4-dihydroxybenzamide
PubChem CID103956985
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-[1-(cyanomethyl)piperidin-4-yl]-3,4-dihydroxybenzamide
SMILESN#CCN1CCC(NC(=O)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C14H17N3O3/c15-5-8-17-6-3-11(4-7-17)16-14(20)10-1-2-12(18)13(19)9-10/h1-2,9,11,18-19H,3-4,6-8H2,(H,16,20)
InChIKeyWJPUKKHULZGWEN-UHFFFAOYSA-N
XLogP0.82
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide
CID 63627664
4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide
CID 115694687
N-[1-(cyanomethyl)piperidin-4-yl]-4-fluoro-3-methylbenzamide
CID 63625209
N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dihydroxybenzamide
CID 103890464
N-[1-(cyanomethyl)piperidin-4-yl]-3-fluorobenzamide
CID 63625901
N-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide
CID 63625203
N-[1-(cyanomethyl)piperidin-4-yl]-2-hydroxy-5-methoxybenzamide
CID 63626426
4-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-2-hydroxybenzamide
CID 63625545
N-cyclopentyl-3,4-dihydroxybenzamide
CID 113199189
N-[1-(cyanomethyl)piperidin-4-yl]-2,4-difluorobenzamide
CID 63625204
N-[1-(cyanomethyl)piperidin-4-yl]-1,3-thiazole-5-carboxamide
CID 113233064
N-[1-(cyanomethyl)piperidin-4-yl]-2-fluorobenzamide
CID 60968606

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethyl)piperidin-4-yl]-3,4-dihydroxybenzamide?
The IUPAC name of N-[1-(cyanomethyl)piperidin-4-yl]-3,4-dihydroxybenzamide (CID 103956985) is N-[1-(cyanomethyl)piperidin-4-yl]-3,4-dihydroxybenzamide.
What is the SMILES notation for N-[1-(cyanomethyl)piperidin-4-yl]-3,4-dihydroxybenzamide?
The canonical SMILES for N-[1-(cyanomethyl)piperidin-4-yl]-3,4-dihydroxybenzamide is N#CCN1CCC(NC(=O)c2ccc(O)c(O)c2)CC1.
What is the InChIKey of N-[1-(cyanomethyl)piperidin-4-yl]-3,4-dihydroxybenzamide?
The InChIKey is WJPUKKHULZGWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-5-8-17-6-3-11(4-7-17)16-14(20)10-1-2-12(18)13(19)9-10/h1-2,9,11,18-19H,3-4,6-8H2,(H,16,20).
What are the key properties of N-[1-(cyanomethyl)piperidin-4-yl]-3,4-dihydroxybenzamide?
N-[1-(cyanomethyl)piperidin-4-yl]-3,4-dihydroxybenzamide has a molecular weight of 275.31 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethyl)piperidin-4-yl]-3,4-dihydroxybenzamide is sourced from PubChem (CID 103956985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).