4-isocyano-N-methyl-N-piperidin-4-ylbenzamide

C14H17N3O — CID 140732667

IUPAC4-isocyano-N-methyl-N-piperidin-4-ylbenzamide
SMILES[C-]#[N+]c1ccc(C(=O)N(C)C2CCNCC2)cc1
InChIInChI=1S/C14H17N3O/c1-15-12-5-3-11(4-6-12)14(18)17(2)13-7-9-16-10-8-13/h3-6,13,16H,7-10H2,2H3
InChIKeyVRUOQOVFKPSXRO-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.06
Rot. Bonds2

About 4-isocyano-N-methyl-N-piperidin-4-ylbenzamide

4-isocyano-N-methyl-N-piperidin-4-ylbenzamide (PubChem CID 140732667) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-isocyano-N-methyl-N-piperidin-4-ylbenzamide.

Molecular Properties

Compound Name4-isocyano-N-methyl-N-piperidin-4-ylbenzamide
PubChem CID140732667
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name4-isocyano-N-methyl-N-piperidin-4-ylbenzamide
SMILES[C-]#[N+]c1ccc(C(=O)N(C)C2CCNCC2)cc1
InChIInChI=1S/C14H17N3O/c1-15-12-5-3-11(4-6-12)14(18)17(2)13-7-9-16-10-8-13/h3-6,13,16H,7-10H2,2H3
InChIKeyVRUOQOVFKPSXRO-UHFFFAOYSA-N
XLogP2.06
TPSA36.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-isocyano-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 123781612
N-(azepan-4-yl)-4-bromo-N-methylbenzamide
CID 104974446
4-(1,3-dithiolan-2-yl)-N-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119442633
N-methyl-N-piperidin-4-yl-4-(3,4,5-trifluorophenyl)benzamide
CID 119444616
N-methyl-4-[methyl(propyl)amino]-N-piperidin-4-ylbenzamide
CID 119444660
N-cyclopropyl-N-methyl-4-piperidin-4-yloxybenzamide
CID 143792433
N,3,5-trimethyl-N-piperidin-4-ylbenzamide
CID 43602069
N-methyl-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide
CID 12641855
4-(ethylsulfanylmethyl)-N-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119442569
3,5-dibromo-N-methyl-N-piperidin-4-ylbenzamide
CID 114022754
N-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide
CID 107728861
4-chloro-3-fluoro-N-methyl-N-piperidin-4-ylbenzamide
CID 107990085

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-N-methyl-N-piperidin-4-ylbenzamide?
The IUPAC name of 4-isocyano-N-methyl-N-piperidin-4-ylbenzamide (CID 140732667) is 4-isocyano-N-methyl-N-piperidin-4-ylbenzamide.
What is the SMILES notation for 4-isocyano-N-methyl-N-piperidin-4-ylbenzamide?
The canonical SMILES for 4-isocyano-N-methyl-N-piperidin-4-ylbenzamide is [C-]#[N+]c1ccc(C(=O)N(C)C2CCNCC2)cc1.
What is the InChIKey of 4-isocyano-N-methyl-N-piperidin-4-ylbenzamide?
The InChIKey is VRUOQOVFKPSXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-15-12-5-3-11(4-6-12)14(18)17(2)13-7-9-16-10-8-13/h3-6,13,16H,7-10H2,2H3.
What are the key properties of 4-isocyano-N-methyl-N-piperidin-4-ylbenzamide?
4-isocyano-N-methyl-N-piperidin-4-ylbenzamide has a molecular weight of 243.31 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-N-methyl-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 140732667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).