1-tert-butyl-3-methyl-5-[2-methyl-2-[(3S)-3-methylazepan-1-yl]propyl]azepane

C22H44N2 — CID 138581073

IUPAC1-tert-butyl-3-methyl-5-[2-methyl-2-[(3S)-3-methylazepan-1-yl]propyl]azepane
SMILESCC1CC(CC(C)(C)N2CCCC[C@H](C)C2)CCN(C(C)(C)C)C1
InChIInChI=1S/C22H44N2/c1-18-10-8-9-12-24(16-18)22(6,7)15-20-11-13-23(21(3,4)5)17-19(2)14-20/h18-20H,8-17H2,1-7H3/t18-,19?,20?/m0/s1
InChIKeyWNVPTBBMDWQUFY-HDYDNRTBSA-N
MW336.61 g/mol
LogP5.42
Rot. Bonds3

About 1-tert-butyl-3-methyl-5-[2-methyl-2-[(3S)-3-methylazepan-1-yl]propyl]azepane

1-tert-butyl-3-methyl-5-[2-methyl-2-[(3S)-3-methylazepan-1-yl]propyl]azepane (PubChem CID 138581073) has the molecular formula C22H44N2 and a molecular weight of 336.61 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-5-[2-methyl-2-[(3S)-3-methylazepan-1-yl]propyl]azepane.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-5-[2-methyl-2-[(3S)-3-methylazepan-1-yl]propyl]azepane
PubChem CID138581073
Molecular FormulaC22H44N2
Molecular Weight336.61 g/mol
Exact Mass336.35
IUPAC Name1-tert-butyl-3-methyl-5-[2-methyl-2-[(3S)-3-methylazepan-1-yl]propyl]azepane
SMILESCC1CC(CC(C)(C)N2CCCC[C@H](C)C2)CCN(C(C)(C)C)C1
InChIInChI=1S/C22H44N2/c1-18-10-8-9-12-24(16-18)22(6,7)15-20-11-13-23(21(3,4)5)17-19(2)14-20/h18-20H,8-17H2,1-7H3/t18-,19?,20?/m0/s1
InChIKeyWNVPTBBMDWQUFY-HDYDNRTBSA-N
XLogP5.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.61
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methyl-5-[2-methyl-2-[(3S)-3-methylazepan-1-yl]propyl]azepane?
The IUPAC name of 1-tert-butyl-3-methyl-5-[2-methyl-2-[(3S)-3-methylazepan-1-yl]propyl]azepane (CID 138581073) is 1-tert-butyl-3-methyl-5-[2-methyl-2-[(3S)-3-methylazepan-1-yl]propyl]azepane.
What is the SMILES notation for 1-tert-butyl-3-methyl-5-[2-methyl-2-[(3S)-3-methylazepan-1-yl]propyl]azepane?
The canonical SMILES for 1-tert-butyl-3-methyl-5-[2-methyl-2-[(3S)-3-methylazepan-1-yl]propyl]azepane is CC1CC(CC(C)(C)N2CCCC[C@H](C)C2)CCN(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-methyl-5-[2-methyl-2-[(3S)-3-methylazepan-1-yl]propyl]azepane?
The InChIKey is WNVPTBBMDWQUFY-HDYDNRTBSA-N. The full InChI is InChI=1S/C22H44N2/c1-18-10-8-9-12-24(16-18)22(6,7)15-20-11-13-23(21(3,4)5)17-19(2)14-20/h18-20H,8-17H2,1-7H3/t18-,19?,20?/m0/s1.
What are the key properties of 1-tert-butyl-3-methyl-5-[2-methyl-2-[(3S)-3-methylazepan-1-yl]propyl]azepane?
1-tert-butyl-3-methyl-5-[2-methyl-2-[(3S)-3-methylazepan-1-yl]propyl]azepane has a molecular weight of 336.61 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-5-[2-methyl-2-[(3S)-3-methylazepan-1-yl]propyl]azepane is sourced from PubChem (CID 138581073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).