(4S)-4-ethyl-1-(2-ethylcyclohexa-1,3-dien-1-yl)azepane

C16H27N — CID 143370069

IUPAC(4S)-4-ethyl-1-(2-ethylcyclohexa-1,3-dien-1-yl)azepane
SMILESCCC1=C(N2CCC[C@H](CC)CC2)CCC=C1
InChIInChI=1S/C16H27N/c1-3-14-8-7-12-17(13-11-14)16-10-6-5-9-15(16)4-2/h5,9,14H,3-4,6-8,10-13H2,1-2H3/t14-/m0/s1
InChIKeyKDWQGSYMVDMGEP-AWEZNQCLSA-N
MW233.40 g/mol
LogP4.51
Rot. Bonds3

About (4S)-4-ethyl-1-(2-ethylcyclohexa-1,3-dien-1-yl)azepane

(4S)-4-ethyl-1-(2-ethylcyclohexa-1,3-dien-1-yl)azepane (PubChem CID 143370069) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is (4S)-4-ethyl-1-(2-ethylcyclohexa-1,3-dien-1-yl)azepane.

Molecular Properties

Compound Name(4S)-4-ethyl-1-(2-ethylcyclohexa-1,3-dien-1-yl)azepane
PubChem CID143370069
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name(4S)-4-ethyl-1-(2-ethylcyclohexa-1,3-dien-1-yl)azepane
SMILESCCC1=C(N2CCC[C@H](CC)CC2)CCC=C1
InChIInChI=1S/C16H27N/c1-3-14-8-7-12-17(13-11-14)16-10-6-5-9-15(16)4-2/h5,9,14H,3-4,6-8,10-13H2,1-2H3/t14-/m0/s1
InChIKeyKDWQGSYMVDMGEP-AWEZNQCLSA-N
XLogP4.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-Tert-butylcyclohexen-1-yl)azepane
CID 15686733
4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylazepane
CID 134365567
4-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane
CID 134365707
1-[1-(3-Fluorocyclopenta-1,3-dien-1-yl)ethenyl]-3,5-dimethylazepane
CID 138507743
4-[(1E,3Z,5Z)-1-fluorohepta-1,3,5-trien-4-yl]-1-methylazepane
CID 144635895
4-(5-Fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane
CID 144635900
4-(6-Fluorocycloocta-1,5,7-trien-1-yl)-1-methylazepane
CID 173750199
11-Methyl-5-methylidene-11-azaspiro[5.6]dodeca-1,3-diene
CID 10559562
4-propan-2-yl-1-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-3,6-dihydro-2H-pyridine
CID 57613172
1,4-Dimethyl-2,3,4,5-tetrahydrocyclopenta[b]pyridine
CID 58449484
1-methyl-2-methylidene-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine
CID 59284025
3-methyl-2-methylidene-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine
CID 59284262

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-1-(2-ethylcyclohexa-1,3-dien-1-yl)azepane?
The IUPAC name of (4S)-4-ethyl-1-(2-ethylcyclohexa-1,3-dien-1-yl)azepane (CID 143370069) is (4S)-4-ethyl-1-(2-ethylcyclohexa-1,3-dien-1-yl)azepane.
What is the SMILES notation for (4S)-4-ethyl-1-(2-ethylcyclohexa-1,3-dien-1-yl)azepane?
The canonical SMILES for (4S)-4-ethyl-1-(2-ethylcyclohexa-1,3-dien-1-yl)azepane is CCC1=C(N2CCC[C@H](CC)CC2)CCC=C1.
What is the InChIKey of (4S)-4-ethyl-1-(2-ethylcyclohexa-1,3-dien-1-yl)azepane?
The InChIKey is KDWQGSYMVDMGEP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27N/c1-3-14-8-7-12-17(13-11-14)16-10-6-5-9-15(16)4-2/h5,9,14H,3-4,6-8,10-13H2,1-2H3/t14-/m0/s1.
What are the key properties of (4S)-4-ethyl-1-(2-ethylcyclohexa-1,3-dien-1-yl)azepane?
(4S)-4-ethyl-1-(2-ethylcyclohexa-1,3-dien-1-yl)azepane has a molecular weight of 233.40 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-1-(2-ethylcyclohexa-1,3-dien-1-yl)azepane is sourced from PubChem (CID 143370069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).