(2S)-N-methyl-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide

C11H20N2O — CID 58932186

IUPAC(2S)-N-methyl-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
SMILESCCCC1=CC[C@@H](C(=O)NC)NCC1
InChIInChI=1S/C11H20N2O/c1-3-4-9-5-6-10(11(14)12-2)13-8-7-9/h5,10,13H,3-4,6-8H2,1-2H3,(H,12,14)/t10-/m0/s1
InChIKeyXJBWVOFMACKOMP-JTQLQIEISA-N
MW196.29 g/mol
LogP1.21
Rot. Bonds3

About (2S)-N-methyl-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide

(2S)-N-methyl-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide (PubChem CID 58932186) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is (2S)-N-methyl-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
PubChem CID58932186
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name(2S)-N-methyl-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
SMILESCCCC1=CC[C@@H](C(=O)NC)NCC1
InChIInChI=1S/C11H20N2O/c1-3-4-9-5-6-10(11(14)12-2)13-8-7-9/h5,10,13H,3-4,6-8H2,1-2H3,(H,12,14)/t10-/m0/s1
InChIKeyXJBWVOFMACKOMP-JTQLQIEISA-N
XLogP1.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
The IUPAC name of (2S)-N-methyl-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide (CID 58932186) is (2S)-N-methyl-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide is CCCC1=CC[C@@H](C(=O)NC)NCC1.
What is the InChIKey of (2S)-N-methyl-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
The InChIKey is XJBWVOFMACKOMP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20N2O/c1-3-4-9-5-6-10(11(14)12-2)13-8-7-9/h5,10,13H,3-4,6-8H2,1-2H3,(H,12,14)/t10-/m0/s1.
What are the key properties of (2S)-N-methyl-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
(2S)-N-methyl-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide has a molecular weight of 196.29 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide is sourced from PubChem (CID 58932186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).