7-butyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]benzimidazole

C15H28N2 — CID 143720888

IUPAC7-butyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]benzimidazole
SMILESCCCCC1CCC2C(CCC3NCNC32)C1
InChIInChI=1S/C15H28N2/c1-2-3-4-11-5-7-13-12(9-11)6-8-14-15(13)17-10-16-14/h11-17H,2-10H2,1H3
InChIKeyUVZKVOJSNCVJJJ-UHFFFAOYSA-N
MW236.40 g/mol
LogP2.89
Rot. Bonds3

About 7-butyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]benzimidazole

7-butyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]benzimidazole (PubChem CID 143720888) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is 7-butyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]benzimidazole.

Molecular Properties

Compound Name7-butyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]benzimidazole
PubChem CID143720888
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Name7-butyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]benzimidazole
SMILESCCCCC1CCC2C(CCC3NCNC32)C1
InChIInChI=1S/C15H28N2/c1-2-3-4-11-5-7-13-12(9-11)6-8-14-15(13)17-10-16-14/h11-17H,2-10H2,1H3
InChIKeyUVZKVOJSNCVJJJ-UHFFFAOYSA-N
XLogP2.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 7-butyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]benzimidazole with MolForge

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Related Compounds

(2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54101502
2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 13412906
(6R,8aR)-2-butyl-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54310090
(2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 95479599
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022
1-bromo-3-butylcyclopentane
CID 64508261
(2S)-2-decyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54058077
(2R,7R)-2-butyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 56998693
(1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
CID 70454015
(2S,7S)-2-chloro-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 70505784
7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol
CID 13480019
cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane
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Frequently Asked Questions

What is the IUPAC name of 7-butyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]benzimidazole?
The IUPAC name of 7-butyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]benzimidazole (CID 143720888) is 7-butyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]benzimidazole.
What is the SMILES notation for 7-butyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]benzimidazole?
The canonical SMILES for 7-butyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]benzimidazole is CCCCC1CCC2C(CCC3NCNC32)C1.
What is the InChIKey of 7-butyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]benzimidazole?
The InChIKey is UVZKVOJSNCVJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2/c1-2-3-4-11-5-7-13-12(9-11)6-8-14-15(13)17-10-16-14/h11-17H,2-10H2,1H3.
What are the key properties of 7-butyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]benzimidazole?
7-butyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]benzimidazole has a molecular weight of 236.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]benzimidazole is sourced from PubChem (CID 143720888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).