1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-phenylethanone;oxalic acid

C21H30N2O5 — CID 17366301

IUPAC1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-phenylethanone;oxalic acid
SMILESCC1CCCC(N2CCN(C(=O)Cc3ccccc3)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N2O.C2H2O4/c1-16-6-5-9-18(14-16)20-10-12-21(13-11-20)19(22)15-17-7-3-2-4-8-17;3-1(4)2(5)6/h2-4,7-8,16,18H,5-6,9-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyATKAQBYXTTZLAX-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.11
Rot. Bonds3

About 1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-phenylethanone;oxalic acid

1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-phenylethanone;oxalic acid (PubChem CID 17366301) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-phenylethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-phenylethanone;oxalic acid
PubChem CID17366301
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-phenylethanone;oxalic acid
SMILESCC1CCCC(N2CCN(C(=O)Cc3ccccc3)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N2O.C2H2O4/c1-16-6-5-9-18(14-16)20-10-12-21(13-11-20)19(22)15-17-7-3-2-4-8-17;3-1(4)2(5)6/h2-4,7-8,16,18H,5-6,9-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyATKAQBYXTTZLAX-UHFFFAOYSA-N
XLogP2.11
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

oxalic acid;2-phenyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 2912760
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone;oxalic acid
CID 17369402
1-(3-methylcyclohexyl)-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid
CID 90483361
1-(3-methylcyclohexyl)-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 2879992
1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 784492
furan-2-yl-[4-[(1R,3R)-3-methylcyclohexyl]piperazin-1-yl]methanone
CID 764347
1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
CID 1121449
1-[(2,3-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid
CID 17366738
(4-benzylpiperidin-1-yl)-[(3R)-1-[(1R,3R)-3-methylcyclohexyl]piperidin-3-yl]methanone
CID 29056396
(4-benzylpiperidin-1-yl)-[(3R)-1-[(1S,3S)-3-methylcyclohexyl]piperidin-3-yl]methanone
CID 29056402
(2-methoxyphenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-1-yl]methanone
CID 796507

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-phenylethanone;oxalic acid?
The IUPAC name of 1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-phenylethanone;oxalic acid (CID 17366301) is 1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-phenylethanone;oxalic acid.
What is the SMILES notation for 1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-phenylethanone;oxalic acid?
The canonical SMILES for 1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-phenylethanone;oxalic acid is CC1CCCC(N2CCN(C(=O)Cc3ccccc3)CC2)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-phenylethanone;oxalic acid?
The InChIKey is ATKAQBYXTTZLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O.C2H2O4/c1-16-6-5-9-18(14-16)20-10-12-21(13-11-20)19(22)15-17-7-3-2-4-8-17;3-1(4)2(5)6/h2-4,7-8,16,18H,5-6,9-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-phenylethanone;oxalic acid?
1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-phenylethanone;oxalic acid has a molecular weight of 390.48 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-phenylethanone;oxalic acid is sourced from PubChem (CID 17366301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).