N-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide

C14H16IN3O — CID 63627664

IUPACN-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide
SMILESN#CCN1CCC(NC(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C14H16IN3O/c15-12-3-1-11(2-4-12)14(19)17-13-5-8-18(9-6-13)10-7-16/h1-4,13H,5-6,8-10H2,(H,17,19)
InChIKeyHUAOVFOKOFAWOA-UHFFFAOYSA-N
MW369.21 g/mol
LogP2.01
Rot. Bonds3

About N-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide

N-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide (PubChem CID 63627664) has the molecular formula C14H16IN3O and a molecular weight of 369.21 g/mol. Its IUPAC name is N-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide
PubChem CID63627664
Molecular FormulaC14H16IN3O
Molecular Weight369.21 g/mol
Exact Mass369.03
IUPAC NameN-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide
SMILESN#CCN1CCC(NC(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C14H16IN3O/c15-12-3-1-11(2-4-12)14(19)17-13-5-8-18(9-6-13)10-7-16/h1-4,13H,5-6,8-10H2,(H,17,19)
InChIKeyHUAOVFOKOFAWOA-UHFFFAOYSA-N
XLogP2.01
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[1-(cyanomethyl)piperidin-4-yl]-3,4-dihydroxybenzamide
CID 103956985
N-[1-(cyanomethyl)piperidin-4-yl]-4-fluoro-3-methylbenzamide
CID 63625209
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide
CID 63627321
N-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide
CID 63625203
4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide
CID 115694687
N-[1-(cyanomethyl)piperidin-4-yl]-3-fluorobenzamide
CID 63625901
N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dihydroxybenzamide
CID 103890464
N-(1-cyclopropylpiperidin-4-yl)-4-iodobenzamide
CID 60730497
4-cyano-N-(1-ethylpiperidin-4-yl)benzamide
CID 9091097
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-cyanobenzamide
CID 24674040
N-[1-(cyanomethyl)piperidin-4-yl]-2-fluorobenzamide
CID 60968606
N-[1-(cyanomethyl)piperidin-4-yl]-1,3-thiazole-5-carboxamide
CID 113233064

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide?
The IUPAC name of N-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide (CID 63627664) is N-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide.
What is the SMILES notation for N-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide?
The canonical SMILES for N-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide is N#CCN1CCC(NC(=O)c2ccc(I)cc2)CC1.
What is the InChIKey of N-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide?
The InChIKey is HUAOVFOKOFAWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3O/c15-12-3-1-11(2-4-12)14(19)17-13-5-8-18(9-6-13)10-7-16/h1-4,13H,5-6,8-10H2,(H,17,19).
What are the key properties of N-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide?
N-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide has a molecular weight of 369.21 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide is sourced from PubChem (CID 63627664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).