N-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide

C17H25N3O — CID 103998667

IUPACN-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESO=C(NCCN1CCCCCC1)c1ccc2c(c1)CNC2
InChIInChI=1S/C17H25N3O/c21-17(14-5-6-15-12-18-13-16(15)11-14)19-7-10-20-8-3-1-2-4-9-20/h5-6,11,18H,1-4,7-10,12-13H2,(H,19,21)
InChIKeyBGGAQMGAJRUYBK-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.90
Rot. Bonds4

About N-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide

N-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide (PubChem CID 103998667) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
PubChem CID103998667
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC NameN-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESO=C(NCCN1CCCCCC1)c1ccc2c(c1)CNC2
InChIInChI=1S/C17H25N3O/c21-17(14-5-6-15-12-18-13-16(15)11-14)19-7-10-20-8-3-1-2-4-9-20/h5-6,11,18H,1-4,7-10,12-13H2,(H,19,21)
InChIKeyBGGAQMGAJRUYBK-UHFFFAOYSA-N
XLogP1.90
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097
N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 95166108
N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998692
3-bromo-4-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 79467099
3-hydroxy-4-iodo-N-(2-piperidin-1-ylethyl)benzamide
CID 104627715
N-[2-(cyclopenten-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 106175471
1-(4-fluorobenzoyl)-N-(2-piperidin-1-ylethyl)-2,3-dihydroindole-6-carboxamide
CID 53160376
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
3-chloro-N-(2-piperidin-1-ylethyl)benzamide
CID 4581034
3-amino-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119834336
N-[3-(azepan-1-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 86911974
4-(methylamino)-N-(2-piperidin-1-ylethyl)benzamide
CID 62173827

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide (CID 103998667) is N-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide is O=C(NCCN1CCCCCC1)c1ccc2c(c1)CNC2.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The InChIKey is BGGAQMGAJRUYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c21-17(14-5-6-15-12-18-13-16(15)11-14)19-7-10-20-8-3-1-2-4-9-20/h5-6,11,18H,1-4,7-10,12-13H2,(H,19,21).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
N-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide has a molecular weight of 287.41 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide is sourced from PubChem (CID 103998667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).