[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C21H30N2O2 — CID 51271912

IUPAC[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)C2C(C=C(C)C)C2(C)C)CC1
InChIInChI=1S/C21H30N2O2/c1-15(2)14-16-19(21(16,3)4)20(24)23-12-10-22(11-13-23)17-8-6-7-9-18(17)25-5/h6-9,14,16,19H,10-13H2,1-5H3
InChIKeyBOCOLHNUANKZDS-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.58
Rot. Bonds4

About [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 51271912) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID51271912
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)C2C(C=C(C)C)C2(C)C)CC1
InChIInChI=1S/C21H30N2O2/c1-15(2)14-16-19(21(16,3)4)20(24)23-12-10-22(11-13-23)17-8-6-7-9-18(17)25-5/h6-9,14,16,19H,10-13H2,1-5H3
InChIKeyBOCOLHNUANKZDS-UHFFFAOYSA-N
XLogP3.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
CID 52532257
[(1R)-2,2-dichlorocyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 41024311
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
azepan-1-yl-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclopropyl]methanone
CID 109139041
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 109134181
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108959153
5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053707
[(2R,4R)-4-hydroxypyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 125118026
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
(3R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroinden-1-one
CID 51894203
4-(2-methoxyphenyl)-N-prop-1-en-2-ylpiperazine-1-carboxamide
CID 108910374
(Z)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 46784567

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 51271912) is [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)C2C(C=C(C)C)C2(C)C)CC1.
What is the InChIKey of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is BOCOLHNUANKZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-15(2)14-16-19(21(16,3)4)20(24)23-12-10-22(11-13-23)17-8-6-7-9-18(17)25-5/h6-9,14,16,19H,10-13H2,1-5H3.
What are the key properties of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 342.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 51271912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).