2-isocyano-N-(4-piperidin-1-ylphenyl)acetamide

C14H17N3O — CID 108814796

IUPAC2-isocyano-N-(4-piperidin-1-ylphenyl)acetamide
SMILES[C-]#[N+]CC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C14H17N3O/c1-15-11-14(18)16-12-5-7-13(8-6-12)17-9-3-2-4-10-17/h5-8H,2-4,9-11H2,(H,16,18)
InChIKeyGEMQZUUKEVWZPN-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.53
Rot. Bonds3

About 2-isocyano-N-(4-piperidin-1-ylphenyl)acetamide

2-isocyano-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 108814796) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-isocyano-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-isocyano-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID108814796
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name2-isocyano-N-(4-piperidin-1-ylphenyl)acetamide
SMILES[C-]#[N+]CC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C14H17N3O/c1-15-11-14(18)16-12-5-7-13(8-6-12)17-9-3-2-4-10-17/h5-8H,2-4,9-11H2,(H,16,18)
InChIKeyGEMQZUUKEVWZPN-UHFFFAOYSA-N
XLogP2.53
TPSA36.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 63680073
N-[4-(azepan-1-yl)phenyl]butanamide
CID 60593025
2-(diethylamino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 51178920
N'-(3-methylphenyl)-N-(4-piperidin-1-ylphenyl)propanediamide
CID 108953051
N-(4-piperidin-1-ylphenyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109041781
N-(4-acetylphenyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108956184
N-[4-(azepan-1-yl)phenyl]-2-phenylacetamide
CID 16620353
2-(2-piperidin-1-ylethylamino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 43816687
N-cyclohexyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108942640
3-chloro-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 43701399
N'-(2-chlorophenyl)-N-(4-piperidin-1-ylphenyl)propanediamide
CID 108954901
N-phenyl-3-(4-piperidin-1-ylanilino)propanamide
CID 109033849

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-isocyano-N-(4-piperidin-1-ylphenyl)acetamide (CID 108814796) is 2-isocyano-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-isocyano-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-isocyano-N-(4-piperidin-1-ylphenyl)acetamide is [C-]#[N+]CC(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 2-isocyano-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is GEMQZUUKEVWZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-15-11-14(18)16-12-5-7-13(8-6-12)17-9-3-2-4-10-17/h5-8H,2-4,9-11H2,(H,16,18).
What are the key properties of 2-isocyano-N-(4-piperidin-1-ylphenyl)acetamide?
2-isocyano-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 243.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 108814796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).