N,4-diethyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxamide

C13H22N2O — CID 143290066

IUPACN,4-diethyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxamide
SMILESCCNC(=O)N1CCC2C(CC)=CCCC21
InChIInChI=1S/C13H22N2O/c1-3-10-6-5-7-12-11(10)8-9-15(12)13(16)14-4-2/h6,11-12H,3-5,7-9H2,1-2H3,(H,14,16)
InChIKeyJRMVNBFXZMNEBW-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.54
Rot. Bonds2

About N,4-diethyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxamide

N,4-diethyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxamide (PubChem CID 143290066) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N,4-diethyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxamide.

Molecular Properties

Compound NameN,4-diethyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxamide
PubChem CID143290066
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN,4-diethyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxamide
SMILESCCNC(=O)N1CCC2C(CC)=CCCC21
InChIInChI=1S/C13H22N2O/c1-3-10-6-5-7-12-11(10)8-9-15(12)13(16)14-4-2/h6,11-12H,3-5,7-9H2,1-2H3,(H,14,16)
InChIKeyJRMVNBFXZMNEBW-UHFFFAOYSA-N
XLogP2.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(Cyclohexen-1-yl)butyl]-1,1-dimethylurea
CID 134915210
N-(1-butylpiperidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 71868399
4-((3-Ethylcyclohex-3-en-1-yl)methyl)-1H-imidazol-2(3H)-one
CID 21986126
1-[2-(Cyclohexen-1-yl)ethyl]-3-propan-2-ylurea
CID 23548560
N-ethyl-4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindole-1-carboxamide
CID 58691709
N-ethyl-5-propan-2-yl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridine-1-carboxamide
CID 58691738
1,3-Diazatricyclo[6.4.1.04,13]trideca-6,10-dien-2-one
CID 67435758
N-ethyl-5-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridine-1-carboxamide
CID 71221269
N-ethyl-4-methyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxamide
CID 89933665
N,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90380827
1-[2-(3-Methyl-1-bicyclo[3.3.1]non-4-enyl)ethyl]imidazolidin-2-one
CID 139428585
1-Ethyl-3-[3-(2-propan-2-ylcyclopent-2-en-1-yl)propyl]urea;molecular hydrogen
CID 143290054

Frequently Asked Questions

What is the IUPAC name of N,4-diethyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxamide?
The IUPAC name of N,4-diethyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxamide (CID 143290066) is N,4-diethyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxamide.
What is the SMILES notation for N,4-diethyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxamide?
The canonical SMILES for N,4-diethyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxamide is CCNC(=O)N1CCC2C(CC)=CCCC21.
What is the InChIKey of N,4-diethyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxamide?
The InChIKey is JRMVNBFXZMNEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-3-10-6-5-7-12-11(10)8-9-15(12)13(16)14-4-2/h6,11-12H,3-5,7-9H2,1-2H3,(H,14,16).
What are the key properties of N,4-diethyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxamide?
N,4-diethyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxamide has a molecular weight of 222.33 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-diethyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxamide is sourced from PubChem (CID 143290066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).