N-[2-[butan-2-yl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C16H31N3O — CID 103814226

IUPACN-[2-[butan-2-yl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCCC(C)N(C)CCNC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C16H31N3O/c1-4-12(2)19(3)10-9-17-16(20)15-11-13-7-5-6-8-14(13)18-15/h12-15,18H,4-11H2,1-3H3,(H,17,20)
InChIKeyBDSXCFMJUGXCIF-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.75
Rot. Bonds6

About N-[2-[butan-2-yl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[2-[butan-2-yl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 103814226) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is N-[2-[butan-2-yl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[butan-2-yl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID103814226
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC NameN-[2-[butan-2-yl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCCC(C)N(C)CCNC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C16H31N3O/c1-4-12(2)19(3)10-9-17-16(20)15-11-13-7-5-6-8-14(13)18-15/h12-15,18H,4-11H2,1-3H3,(H,17,20)
InChIKeyBDSXCFMJUGXCIF-UHFFFAOYSA-N
XLogP1.75
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[cyclopentyl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 63316025
N-(3,3,3-trifluoropropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 63227285
N-[3-[ethyl(methylsulfonyl)amino]propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119299945
N-[4-(diethylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119291988
N-[3-(methylamino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119293827
N-(3-methoxypropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119262546
N-(4-ethoxybutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119288793
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103795254
N-(4-hydroxy-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 66089268
methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride
CID 119268693
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119289828
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-methylbutan-1-one
CID 116549171

Frequently Asked Questions

What is the IUPAC name of N-[2-[butan-2-yl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[butan-2-yl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 103814226) is N-[2-[butan-2-yl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[butan-2-yl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[butan-2-yl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CCC(C)N(C)CCNC(=O)C1CC2CCCCC2N1.
What is the InChIKey of N-[2-[butan-2-yl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is BDSXCFMJUGXCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-4-12(2)19(3)10-9-17-16(20)15-11-13-7-5-6-8-14(13)18-15/h12-15,18H,4-11H2,1-3H3,(H,17,20).
What are the key properties of N-[2-[butan-2-yl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[2-[butan-2-yl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 281.44 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butan-2-yl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 103814226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).