1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid

C22H26N2O2 — CID 77464610

IUPAC1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid
SMILESCN1CCN(c2ccc(C3C(c4ccccc4)C3(C)C(=O)O)cc2)CC1
InChIInChI=1S/C22H26N2O2/c1-22(21(25)26)19(16-6-4-3-5-7-16)20(22)17-8-10-18(11-9-17)24-14-12-23(2)13-15-24/h3-11,19-20H,12-15H2,1-2H3,(H,25,26)
InChIKeyZKIHPQCVTMGZHW-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.41
Rot. Bonds4

About 1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid

1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 77464610) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid
PubChem CID77464610
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid
SMILESCN1CCN(c2ccc(C3C(c4ccccc4)C3(C)C(=O)O)cc2)CC1
InChIInChI=1S/C22H26N2O2/c1-22(21(25)26)19(16-6-4-3-5-7-16)20(22)17-8-10-18(11-9-17)24-14-12-23(2)13-15-24/h3-11,19-20H,12-15H2,1-2H3,(H,25,26)
InChIKeyZKIHPQCVTMGZHW-UHFFFAOYSA-N
XLogP3.41
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methylpiperazin-1-yl)phenyl]-(2-phenylmorpholin-4-yl)methanone
CID 131903363
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
4-(4-methylpiperazin-1-yl)-N-[4-[(3R)-5-phenylpiperidin-3-yl]phenyl]benzamide
CID 144638395
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpiperazine-1-carboxamide
CID 108989553
N-[4-[(1S,2R)-2-amino-2-phenylcyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 90213032
4-(4-methylpiperazin-1-yl)benzoate
CID 86673981
N-[4-(2-amino-2-phenylcyclopropyl)phenyl]-4-(4-methylpiperazin-1-yl)benzamide;hydrochloride
CID 118483782
phenyl N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate
CID 4552577
1-(4-cyclohexylphenyl)-4-methylpiperazine
CID 142618423
4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
CID 86712573
ethane;(1-methylpiperidin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 171069680
4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride
CID 18525908

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid (CID 77464610) is 1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid is CN1CCN(c2ccc(C3C(c4ccccc4)C3(C)C(=O)O)cc2)CC1.
What is the InChIKey of 1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is ZKIHPQCVTMGZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-22(21(25)26)19(16-6-4-3-5-7-16)20(22)17-8-10-18(11-9-17)24-14-12-23(2)13-15-24/h3-11,19-20H,12-15H2,1-2H3,(H,25,26).
What are the key properties of 1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid?
1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 350.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 77464610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).