(4-cycloheptylpiperazin-1-yl)-phenylmethanone;oxalic acid

C20H28N2O5 — CID 654014

IUPAC(4-cycloheptylpiperazin-1-yl)-phenylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccccc1)N1CCN(C2CCCCCC2)CC1
InChIInChI=1S/C18H26N2O.C2H2O4/c21-18(16-8-4-3-5-9-16)20-14-12-19(13-15-20)17-10-6-1-2-7-11-17;3-1(4)2(5)6/h3-5,8-9,17H,1-2,6-7,10-15H2;(H,3,4)(H,5,6)
InChIKeyIBLMZEPXCMXQOE-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.32
Rot. Bonds2

About (4-cycloheptylpiperazin-1-yl)-phenylmethanone;oxalic acid

(4-cycloheptylpiperazin-1-yl)-phenylmethanone;oxalic acid (PubChem CID 654014) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is (4-cycloheptylpiperazin-1-yl)-phenylmethanone;oxalic acid.

Molecular Properties

Compound Name(4-cycloheptylpiperazin-1-yl)-phenylmethanone;oxalic acid
PubChem CID654014
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name(4-cycloheptylpiperazin-1-yl)-phenylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccccc1)N1CCN(C2CCCCCC2)CC1
InChIInChI=1S/C18H26N2O.C2H2O4/c21-18(16-8-4-3-5-9-16)20-14-12-19(13-15-20)17-10-6-1-2-7-11-17;3-1(4)2(5)6/h3-5,8-9,17H,1-2,6-7,10-15H2;(H,3,4)(H,5,6)
InChIKeyIBLMZEPXCMXQOE-UHFFFAOYSA-N
XLogP2.32
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-cycloheptylpiperazin-1-yl)-phenylmethanone;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 4223812
CID 4223812
CID 80185
CID 80185
CID 2881130
CID 2881130
CID 10023270
CID 10023270
CID 10428707
CID 10428707
CID 644868
CID 644868
CID 646569
CID 646569
CID 647296
CID 647296
CID 651045
CID 651045
CID 651049
CID 651049
CID 2878137
CID 2878137
CID 2881277
CID 2881277

Frequently Asked Questions

What is the IUPAC name of (4-cycloheptylpiperazin-1-yl)-phenylmethanone;oxalic acid?
The IUPAC name of (4-cycloheptylpiperazin-1-yl)-phenylmethanone;oxalic acid (CID 654014) is (4-cycloheptylpiperazin-1-yl)-phenylmethanone;oxalic acid.
What is the SMILES notation for (4-cycloheptylpiperazin-1-yl)-phenylmethanone;oxalic acid?
The canonical SMILES for (4-cycloheptylpiperazin-1-yl)-phenylmethanone;oxalic acid is O=C(O)C(=O)O.O=C(c1ccccc1)N1CCN(C2CCCCCC2)CC1.
What is the InChIKey of (4-cycloheptylpiperazin-1-yl)-phenylmethanone;oxalic acid?
The InChIKey is IBLMZEPXCMXQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O.C2H2O4/c21-18(16-8-4-3-5-9-16)20-14-12-19(13-15-20)17-10-6-1-2-7-11-17;3-1(4)2(5)6/h3-5,8-9,17H,1-2,6-7,10-15H2;(H,3,4)(H,5,6).
What are the key properties of (4-cycloheptylpiperazin-1-yl)-phenylmethanone;oxalic acid?
(4-cycloheptylpiperazin-1-yl)-phenylmethanone;oxalic acid has a molecular weight of 376.45 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cycloheptylpiperazin-1-yl)-phenylmethanone;oxalic acid is sourced from PubChem (CID 654014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).