3-ethyl-7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-3H-azepine

C16H27N3 — CID 156866807

IUPAC3-ethyl-7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-3H-azepine
SMILESCCC1C=CC=C(N2C[C@@H](C)N(CC)[C@@H](C)C2)N=C1
InChIInChI=1S/C16H27N3/c1-5-15-8-7-9-16(17-10-15)18-11-13(3)19(6-2)14(4)12-18/h7-10,13-15H,5-6,11-12H2,1-4H3/t13-,14+,15?
InChIKeyYGHJBKWDCSLKGP-YIONKMFJSA-N
MW261.41 g/mol
LogP2.91
Rot. Bonds3

About 3-ethyl-7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-3H-azepine

3-ethyl-7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-3H-azepine (PubChem CID 156866807) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-ethyl-7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-3H-azepine.

Molecular Properties

Compound Name3-ethyl-7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-3H-azepine
PubChem CID156866807
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name3-ethyl-7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-3H-azepine
SMILESCCC1C=CC=C(N2C[C@@H](C)N(CC)[C@@H](C)C2)N=C1
InChIInChI=1S/C16H27N3/c1-5-15-8-7-9-16(17-10-15)18-11-13(3)19(6-2)14(4)12-18/h7-10,13-15H,5-6,11-12H2,1-4H3/t13-,14+,15?
InChIKeyYGHJBKWDCSLKGP-YIONKMFJSA-N
XLogP2.91
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Tert-butylpiperazin-1-yl)-5-methyl-4,5-dihydroazocine
CID 90748469
3-ethyl-7-[(4-methylpiperazin-1-yl)methyl]-3H-azepine
CID 126706503
ethane;propane;(Z)-N-[(2E,6Z,8Z)-3,13,13-trimethyl-10-methylidene-1-aza-13-azoniabicyclo[9.4.0]pentadeca-2,6,8-trien-2-yl]propan-1-imine
CID 155691977
(Z)-N-[(2E,6Z,8Z)-3,13,13-trimethyl-10-methylidene-1-aza-13-azoniabicyclo[9.4.0]pentadeca-2,6,8-trien-2-yl]propan-1-imine
CID 155691978

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-3H-azepine?
The IUPAC name of 3-ethyl-7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-3H-azepine (CID 156866807) is 3-ethyl-7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-3H-azepine.
What is the SMILES notation for 3-ethyl-7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-3H-azepine?
The canonical SMILES for 3-ethyl-7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-3H-azepine is CCC1C=CC=C(N2C[C@@H](C)N(CC)[C@@H](C)C2)N=C1.
What is the InChIKey of 3-ethyl-7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-3H-azepine?
The InChIKey is YGHJBKWDCSLKGP-YIONKMFJSA-N. The full InChI is InChI=1S/C16H27N3/c1-5-15-8-7-9-16(17-10-15)18-11-13(3)19(6-2)14(4)12-18/h7-10,13-15H,5-6,11-12H2,1-4H3/t13-,14+,15?.
What are the key properties of 3-ethyl-7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-3H-azepine?
3-ethyl-7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-3H-azepine has a molecular weight of 261.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-3H-azepine is sourced from PubChem (CID 156866807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).