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

C12H17N3O — CID 145197847

IUPAC4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one
SMILESCC1=CC=C(N2CCN(C)CC2=O)C=NC1
InChIInChI=1S/C12H17N3O/c1-10-3-4-11(8-13-7-10)15-6-5-14(2)9-12(15)16/h3-4,8H,5-7,9H2,1-2H3
InChIKeyHLGOHBDYCSTVBX-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.68
Rot. Bonds1

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

4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one (PubChem CID 145197847) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one.

Molecular Properties

Compound Name4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one
PubChem CID145197847
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one
SMILESCC1=CC=C(N2CCN(C)CC2=O)C=NC1
InChIInChI=1S/C12H17N3O/c1-10-3-4-11(8-13-7-10)15-6-5-14(2)9-12(15)16/h3-4,8H,5-7,9H2,1-2H3
InChIKeyHLGOHBDYCSTVBX-UHFFFAOYSA-N
XLogP0.68
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.68
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
ethane;4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one
CID 145197846
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 4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one?
The IUPAC name of 4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one (CID 145197847) is 4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one.
What is the SMILES notation for 4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one?
The canonical SMILES for 4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one is CC1=CC=C(N2CCN(C)CC2=O)C=NC1.
What is the InChIKey of 4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one?
The InChIKey is HLGOHBDYCSTVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-10-3-4-11(8-13-7-10)15-6-5-14(2)9-12(15)16/h3-4,8H,5-7,9H2,1-2H3.
What are the key properties of 4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one?
4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one has a molecular weight of 219.29 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-methyl-2H-azepin-6-yl)piperazin-2-one is sourced from PubChem (CID 145197847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).