4-isocyano-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide

C16H21N3O — CID 123896887

IUPAC4-isocyano-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
SMILES[C-]#[N+]c1ccc(C(=O)N(C)CC2CCN(C)CC2)cc1
InChIInChI=1S/C16H21N3O/c1-17-15-6-4-14(5-7-15)16(20)19(3)12-13-8-10-18(2)11-9-13/h4-7,13H,8-12H2,2-3H3
InChIKeyMRCDMDUQFGLNLL-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.65
Rot. Bonds3

About 4-isocyano-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide

4-isocyano-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide (PubChem CID 123896887) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-isocyano-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-isocyano-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
PubChem CID123896887
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-isocyano-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
SMILES[C-]#[N+]c1ccc(C(=O)N(C)CC2CCN(C)CC2)cc1
InChIInChI=1S/C16H21N3O/c1-17-15-6-4-14(5-7-15)16(20)19(3)12-13-8-10-18(2)11-9-13/h4-7,13H,8-12H2,2-3H3
InChIKeyMRCDMDUQFGLNLL-UHFFFAOYSA-N
XLogP2.65
TPSA27.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 63236434
4-isocyano-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 123781612
N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 63373062
4-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 63275957
4-(ethylamino)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 63274929
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 118720903
4-amino-3,5-dichloro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 82813179
4-bromo-3-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 81005125
N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-3-sulfanylbenzamide
CID 107029608
4,5-dibromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]thiophene-2-carboxamide
CID 78929380
6-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]pyridine-2-carboxylic acid
CID 63235015
5-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]pyridine-2-carboxylic acid
CID 63274999

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 4-isocyano-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide (CID 123896887) is 4-isocyano-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 4-isocyano-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 4-isocyano-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide is [C-]#[N+]c1ccc(C(=O)N(C)CC2CCN(C)CC2)cc1.
What is the InChIKey of 4-isocyano-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide?
The InChIKey is MRCDMDUQFGLNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-17-15-6-4-14(5-7-15)16(20)19(3)12-13-8-10-18(2)11-9-13/h4-7,13H,8-12H2,2-3H3.
What are the key properties of 4-isocyano-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide?
4-isocyano-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide has a molecular weight of 271.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 123896887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).