molecular hydrogen;N-pentyl-3H-azepine-4-carboxamide

C12H20N2O — CID 142213042

IUPACmolecular hydrogen;N-pentyl-3H-azepine-4-carboxamide
SMILESCCCCCNC(=O)C1=CC=CN=CC1.[H][H]
InChIInChI=1S/C12H18N2O.H2/c1-2-3-4-9-14-12(15)11-6-5-8-13-10-7-11;/h5-6,8,10H,2-4,7,9H2,1H3,(H,14,15);1H
InChIKeyOFLKOVDBAMRFFN-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.45
Rot. Bonds5

About molecular hydrogen;N-pentyl-3H-azepine-4-carboxamide

molecular hydrogen;N-pentyl-3H-azepine-4-carboxamide (PubChem CID 142213042) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is molecular hydrogen;N-pentyl-3H-azepine-4-carboxamide.

Molecular Properties

Compound Namemolecular hydrogen;N-pentyl-3H-azepine-4-carboxamide
PubChem CID142213042
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Namemolecular hydrogen;N-pentyl-3H-azepine-4-carboxamide
SMILESCCCCCNC(=O)C1=CC=CN=CC1.[H][H]
InChIInChI=1S/C12H18N2O.H2/c1-2-3-4-9-14-12(15)11-6-5-8-13-10-7-11;/h5-6,8,10H,2-4,7,9H2,1H3,(H,14,15);1H
InChIKeyOFLKOVDBAMRFFN-UHFFFAOYSA-N
XLogP2.45
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;N-pentyl-3H-azepine-4-carboxamide?
The IUPAC name of molecular hydrogen;N-pentyl-3H-azepine-4-carboxamide (CID 142213042) is molecular hydrogen;N-pentyl-3H-azepine-4-carboxamide.
What is the SMILES notation for molecular hydrogen;N-pentyl-3H-azepine-4-carboxamide?
The canonical SMILES for molecular hydrogen;N-pentyl-3H-azepine-4-carboxamide is CCCCCNC(=O)C1=CC=CN=CC1.[H][H].
What is the InChIKey of molecular hydrogen;N-pentyl-3H-azepine-4-carboxamide?
The InChIKey is OFLKOVDBAMRFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O.H2/c1-2-3-4-9-14-12(15)11-6-5-8-13-10-7-11;/h5-6,8,10H,2-4,7,9H2,1H3,(H,14,15);1H.
What are the key properties of molecular hydrogen;N-pentyl-3H-azepine-4-carboxamide?
molecular hydrogen;N-pentyl-3H-azepine-4-carboxamide has a molecular weight of 208.31 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;N-pentyl-3H-azepine-4-carboxamide is sourced from PubChem (CID 142213042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).