ethane;4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one

C14H23N3O — CID 145197846

IUPACethane;4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one
SMILESCC.CC1=CC=C(N2CCN(C)CC2=O)C=NC1
InChIInChI=1S/C12H17N3O.C2H6/c1-10-3-4-11(8-13-7-10)15-6-5-14(2)9-12(15)16;1-2/h3-4,8H,5-7,9H2,1-2H3;1-2H3
InChIKeyVOQQJHKLNUEHNR-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.70
Rot. Bonds1

About ethane;4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one

ethane;4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one (PubChem CID 145197846) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is ethane;4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one.

Molecular Properties

Compound Nameethane;4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one
PubChem CID145197846
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Nameethane;4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one
SMILESCC.CC1=CC=C(N2CCN(C)CC2=O)C=NC1
InChIInChI=1S/C12H17N3O.C2H6/c1-10-3-4-11(8-13-7-10)15-6-5-14(2)9-12(15)16;1-2/h3-4,8H,5-7,9H2,1-2H3;1-2H3
InChIKeyVOQQJHKLNUEHNR-UHFFFAOYSA-N
XLogP1.70
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(5,6-Dimethylidene-3-pyridinyl)piperazin-1-yl]ethanone
CID 123215190
1-(3-methyl-2H-azepin-6-yl)piperazin-2-one
CID 134406123
1-[(E)-1-ethyliminobut-2-en-2-yl]-4-(2-methylpropyl)piperazin-2-one
CID 134406342
4-(2,2-Dimethylpropyl)-1-(3-prop-1-en-2-yliminoprop-1-en-2-yl)piperazin-2-one
CID 134406503
4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one
CID 145197847
2-(Dimethylamino)-1-[4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-1-yl]ethanone
CID 145198394
1-[4-[(4Z)-1-(methylideneamino)hexa-2,4-dien-3-yl]piperazin-1-yl]ethanone
CID 145241366

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one?
The IUPAC name of ethane;4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one (CID 145197846) is ethane;4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one.
What is the SMILES notation for ethane;4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one?
The canonical SMILES for ethane;4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one is CC.CC1=CC=C(N2CCN(C)CC2=O)C=NC1.
What is the InChIKey of ethane;4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one?
The InChIKey is VOQQJHKLNUEHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O.C2H6/c1-10-3-4-11(8-13-7-10)15-6-5-14(2)9-12(15)16;1-2/h3-4,8H,5-7,9H2,1-2H3;1-2H3.
What are the key properties of ethane;4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one?
ethane;4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one has a molecular weight of 249.36 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one is sourced from PubChem (CID 145197846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).