4-[2-[(4S)-azepan-4-yl]acetyl]-3,3-dimethylpiperazin-2-one

C14H25N3O2 — CID 129490168

IUPAC4-[2-[(4S)-azepan-4-yl]acetyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)C[C@H]1CCCNCC1
InChIInChI=1S/C14H25N3O2/c1-14(2)13(19)16-8-9-17(14)12(18)10-11-4-3-6-15-7-5-11/h11,15H,3-10H2,1-2H3,(H,16,19)/t11-/m0/s1
InChIKeyTUKDCJSIKGTWPE-NSHDSACASA-N
MW267.37 g/mol
LogP0.50
Rot. Bonds2

About 4-[2-[(4S)-azepan-4-yl]acetyl]-3,3-dimethylpiperazin-2-one

4-[2-[(4S)-azepan-4-yl]acetyl]-3,3-dimethylpiperazin-2-one (PubChem CID 129490168) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-[2-[(4S)-azepan-4-yl]acetyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-[(4S)-azepan-4-yl]acetyl]-3,3-dimethylpiperazin-2-one
PubChem CID129490168
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name4-[2-[(4S)-azepan-4-yl]acetyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)C[C@H]1CCCNCC1
InChIInChI=1S/C14H25N3O2/c1-14(2)13(19)16-8-9-17(14)12(18)10-11-4-3-6-15-7-5-11/h11,15H,3-10H2,1-2H3,(H,16,19)/t11-/m0/s1
InChIKeyTUKDCJSIKGTWPE-NSHDSACASA-N
XLogP0.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4S)-azepan-4-yl]acetyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[2-[(4S)-azepan-4-yl]acetyl]-3,3-dimethylpiperazin-2-one (CID 129490168) is 4-[2-[(4S)-azepan-4-yl]acetyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[2-[(4S)-azepan-4-yl]acetyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[2-[(4S)-azepan-4-yl]acetyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)C[C@H]1CCCNCC1.
What is the InChIKey of 4-[2-[(4S)-azepan-4-yl]acetyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is TUKDCJSIKGTWPE-NSHDSACASA-N. The full InChI is InChI=1S/C14H25N3O2/c1-14(2)13(19)16-8-9-17(14)12(18)10-11-4-3-6-15-7-5-11/h11,15H,3-10H2,1-2H3,(H,16,19)/t11-/m0/s1.
What are the key properties of 4-[2-[(4S)-azepan-4-yl]acetyl]-3,3-dimethylpiperazin-2-one?
4-[2-[(4S)-azepan-4-yl]acetyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 267.37 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4S)-azepan-4-yl]acetyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 129490168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).