1-ethyl-4-propan-2-ylazepane;1-ethyl-4-propan-2-ylpiperidine;1-ethyl-3-propan-2-ylpyrrolidine

C30H63N3 — CID 157321670

IUPAC1-ethyl-4-propan-2-ylazepane;1-ethyl-4-propan-2-ylpiperidine;1-ethyl-3-propan-2-ylpyrrolidine
SMILESCCN1CCC(C(C)C)C1.CCN1CCC(C(C)C)CC1.CCN1CCCC(C(C)C)CC1
InChIInChI=1S/C11H23N.C10H21N.C9H19N/c1-4-12-8-5-6-11(7-9-12)10(2)3;1-4-11-7-5-10(6-8-11)9(2)3;1-4-10-6-5-9(7-10)8(2)3/h10-11H,4-9H2,1-3H3;9-10H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3
InChIKeyBEFUNWDBBUMMFR-UHFFFAOYSA-N
MW465.86 g/mol
LogP7.12
Rot. Bonds6

About 1-ethyl-4-propan-2-ylazepane;1-ethyl-4-propan-2-ylpiperidine;1-ethyl-3-propan-2-ylpyrrolidine

1-ethyl-4-propan-2-ylazepane;1-ethyl-4-propan-2-ylpiperidine;1-ethyl-3-propan-2-ylpyrrolidine (PubChem CID 157321670) has the molecular formula C30H63N3 and a molecular weight of 465.86 g/mol. Its IUPAC name is 1-ethyl-4-propan-2-ylazepane;1-ethyl-4-propan-2-ylpiperidine;1-ethyl-3-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name1-ethyl-4-propan-2-ylazepane;1-ethyl-4-propan-2-ylpiperidine;1-ethyl-3-propan-2-ylpyrrolidine
PubChem CID157321670
Molecular FormulaC30H63N3
Molecular Weight465.86 g/mol
Exact Mass465.50
IUPAC Name1-ethyl-4-propan-2-ylazepane;1-ethyl-4-propan-2-ylpiperidine;1-ethyl-3-propan-2-ylpyrrolidine
SMILESCCN1CCC(C(C)C)C1.CCN1CCC(C(C)C)CC1.CCN1CCCC(C(C)C)CC1
InChIInChI=1S/C11H23N.C10H21N.C9H19N/c1-4-12-8-5-6-11(7-9-12)10(2)3;1-4-11-7-5-10(6-8-11)9(2)3;1-4-10-6-5-9(7-10)8(2)3/h10-11H,4-9H2,1-3H3;9-10H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3
InChIKeyBEFUNWDBBUMMFR-UHFFFAOYSA-N
XLogP7.12
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.86
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-propan-2-ylazepane;1-ethyl-4-propan-2-ylpiperidine;1-ethyl-3-propan-2-ylpyrrolidine?
The IUPAC name of 1-ethyl-4-propan-2-ylazepane;1-ethyl-4-propan-2-ylpiperidine;1-ethyl-3-propan-2-ylpyrrolidine (CID 157321670) is 1-ethyl-4-propan-2-ylazepane;1-ethyl-4-propan-2-ylpiperidine;1-ethyl-3-propan-2-ylpyrrolidine.
What is the SMILES notation for 1-ethyl-4-propan-2-ylazepane;1-ethyl-4-propan-2-ylpiperidine;1-ethyl-3-propan-2-ylpyrrolidine?
The canonical SMILES for 1-ethyl-4-propan-2-ylazepane;1-ethyl-4-propan-2-ylpiperidine;1-ethyl-3-propan-2-ylpyrrolidine is CCN1CCC(C(C)C)C1.CCN1CCC(C(C)C)CC1.CCN1CCCC(C(C)C)CC1.
What is the InChIKey of 1-ethyl-4-propan-2-ylazepane;1-ethyl-4-propan-2-ylpiperidine;1-ethyl-3-propan-2-ylpyrrolidine?
The InChIKey is BEFUNWDBBUMMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N.C10H21N.C9H19N/c1-4-12-8-5-6-11(7-9-12)10(2)3;1-4-11-7-5-10(6-8-11)9(2)3;1-4-10-6-5-9(7-10)8(2)3/h10-11H,4-9H2,1-3H3;9-10H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3.
What are the key properties of 1-ethyl-4-propan-2-ylazepane;1-ethyl-4-propan-2-ylpiperidine;1-ethyl-3-propan-2-ylpyrrolidine?
1-ethyl-4-propan-2-ylazepane;1-ethyl-4-propan-2-ylpiperidine;1-ethyl-3-propan-2-ylpyrrolidine has a molecular weight of 465.86 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-propan-2-ylazepane;1-ethyl-4-propan-2-ylpiperidine;1-ethyl-3-propan-2-ylpyrrolidine is sourced from PubChem (CID 157321670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).