4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-6-propan-2-yl-4H-azepine

C18H30N2 — CID 172586863

IUPAC4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-6-propan-2-yl-4H-azepine
SMILESCCC1C=C(CN2CCC(C)CC2)N=CC(C(C)C)=C1
InChIInChI=1S/C18H30N2/c1-5-16-10-17(14(2)3)12-19-18(11-16)13-20-8-6-15(4)7-9-20/h10-12,14-16H,5-9,13H2,1-4H3
InChIKeyKOIQCDZFTNYACX-UHFFFAOYSA-N
MW274.45 g/mol
LogP4.30
Rot. Bonds4

About 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-6-propan-2-yl-4H-azepine

4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-6-propan-2-yl-4H-azepine (PubChem CID 172586863) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-6-propan-2-yl-4H-azepine.

Molecular Properties

Compound Name4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-6-propan-2-yl-4H-azepine
PubChem CID172586863
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-6-propan-2-yl-4H-azepine
SMILESCCC1C=C(CN2CCC(C)CC2)N=CC(C(C)C)=C1
InChIInChI=1S/C18H30N2/c1-5-16-10-17(14(2)3)12-19-18(11-16)13-20-8-6-15(4)7-9-20/h10-12,14-16H,5-9,13H2,1-4H3
InChIKeyKOIQCDZFTNYACX-UHFFFAOYSA-N
XLogP4.30
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-7-propan-2-yl-1,3,4,5-tetrahydropyrido[3,4-c]azepine
CID 124009778
1-prop-1-en-2-yl-4-(2H-pyrrol-3-yl)piperidine
CID 130217430
2-methyl-6-[(4-propylpiperazin-1-yl)methyl]-4H-azepine
CID 134406208
N,N-dimethyl-2-(3-methylidene-4-pent-2-en-2-yliminopiperidin-1-yl)ethanamine;ethane
CID 145197853
ethane;2-[(3Z)-3-ethylidene-4-prop-1-en-2-yliminopiperidin-1-yl]-N,N-dimethylethanamine
CID 145198032
(Z)-N-[(Z)-4,4-dimethylpent-2-en-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]but-2-en-1-imine
CID 145198155
Ethane;1-methyl-6-[(4-methylpiperidin-1-yl)methyl]-3,4-dihydropyridin-1-ium
CID 153586418
(5E)-2-[1-(2-methylpropyl)piperidin-4-yl]-5-[(2Z)-penta-2,4-dienylidene]-4H-pyridine
CID 166955028
(3Z)-3-ethylidene-N-methyl-1-(3-methylpent-1-en-2-yl)piperidin-4-imine
CID 172383541
(Z)-N,N-dimethyl-2-[4-(methyliminomethyl)piperidin-1-yl]pent-2-en-1-amine
CID 143556067
N,N-dimethyl-2-(3-methylidene-4-pent-2-en-2-yliminopiperidin-1-yl)ethanamine
CID 145197854
2-[(3Z)-3-ethylidene-4-prop-1-en-2-yliminopiperidin-1-yl]-N,N-dimethylethanamine
CID 145198033

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-6-propan-2-yl-4H-azepine?
The IUPAC name of 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-6-propan-2-yl-4H-azepine (CID 172586863) is 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-6-propan-2-yl-4H-azepine.
What is the SMILES notation for 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-6-propan-2-yl-4H-azepine?
The canonical SMILES for 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-6-propan-2-yl-4H-azepine is CCC1C=C(CN2CCC(C)CC2)N=CC(C(C)C)=C1.
What is the InChIKey of 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-6-propan-2-yl-4H-azepine?
The InChIKey is KOIQCDZFTNYACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-5-16-10-17(14(2)3)12-19-18(11-16)13-20-8-6-15(4)7-9-20/h10-12,14-16H,5-9,13H2,1-4H3.
What are the key properties of 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-6-propan-2-yl-4H-azepine?
4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-6-propan-2-yl-4H-azepine has a molecular weight of 274.45 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-6-propan-2-yl-4H-azepine is sourced from PubChem (CID 172586863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).