[4-[3-(2-cyclopropylprop-2-enyl)phenyl]-2-methylphenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone

C29H34N2O2 — CID 157181660

IUPAC[4-[3-(2-cyclopropylprop-2-enyl)phenyl]-2-methylphenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESC=C(Cc1cccc(-c2ccc(C(=O)N3CCN(C(=O)C4(C)CC4)CC3)c(C)c2)c1)C1CC1
InChIInChI=1S/C29H34N2O2/c1-20(23-7-8-23)17-22-5-4-6-24(19-22)25-9-10-26(21(2)18-25)27(32)30-13-15-31(16-14-30)28(33)29(3)11-12-29/h4-6,9-10,18-19,23H,1,7-8,11-17H2,2-3H3
InChIKeyAOQFFLITJXOYGU-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.26
Rot. Bonds6

About [4-[3-(2-cyclopropylprop-2-enyl)phenyl]-2-methylphenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone

[4-[3-(2-cyclopropylprop-2-enyl)phenyl]-2-methylphenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 157181660) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is [4-[3-(2-cyclopropylprop-2-enyl)phenyl]-2-methylphenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[3-(2-cyclopropylprop-2-enyl)phenyl]-2-methylphenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID157181660
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name[4-[3-(2-cyclopropylprop-2-enyl)phenyl]-2-methylphenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESC=C(Cc1cccc(-c2ccc(C(=O)N3CCN(C(=O)C4(C)CC4)CC3)c(C)c2)c1)C1CC1
InChIInChI=1S/C29H34N2O2/c1-20(23-7-8-23)17-22-5-4-6-24(19-22)25-9-10-26(21(2)18-25)27(32)30-13-15-31(16-14-30)28(33)29(3)11-12-29/h4-6,9-10,18-19,23H,1,7-8,11-17H2,2-3H3
InChIKeyAOQFFLITJXOYGU-UHFFFAOYSA-N
XLogP5.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[2-(cyclopropylmethyl)prop-2-enyl]phenyl]phenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
CID 157352591
1-[1-[4-[3-(2-cyclohexylprop-2-enyl)phenyl]phenyl]ethenyl]-4-[1-(1-methylcyclopropyl)ethenyl]piperidine
CID 157383526
(2,6-diphenyl-4-pyridinyl)-[4-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]piperazin-1-yl]methanone
CID 24993698
2-[5-[3-chloro-4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-3-pyridinyl]-1-cyclopropylethanone
CID 162045053
(4-bromo-2-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 172648533
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[2-methyl-4-(7-methyl-2H-indazol-3-yl)phenyl]methanone
CID 162299022
[4-(1,3-dimethylindazol-6-yl)phenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
CID 159397655
[4-(1-hydroxycyclopropyl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 138382236
methyl 1-(2-fluoro-3-methylbenzoyl)piperidine-4-carboxylate
CID 80719245
ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 3152307
2-[3-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]acetic acid
CID 74892517
[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone
CID 110284786

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-cyclopropylprop-2-enyl)phenyl]-2-methylphenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[3-(2-cyclopropylprop-2-enyl)phenyl]-2-methylphenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone (CID 157181660) is [4-[3-(2-cyclopropylprop-2-enyl)phenyl]-2-methylphenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[3-(2-cyclopropylprop-2-enyl)phenyl]-2-methylphenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[3-(2-cyclopropylprop-2-enyl)phenyl]-2-methylphenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone is C=C(Cc1cccc(-c2ccc(C(=O)N3CCN(C(=O)C4(C)CC4)CC3)c(C)c2)c1)C1CC1.
What is the InChIKey of [4-[3-(2-cyclopropylprop-2-enyl)phenyl]-2-methylphenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is AOQFFLITJXOYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-20(23-7-8-23)17-22-5-4-6-24(19-22)25-9-10-26(21(2)18-25)27(32)30-13-15-31(16-14-30)28(33)29(3)11-12-29/h4-6,9-10,18-19,23H,1,7-8,11-17H2,2-3H3.
What are the key properties of [4-[3-(2-cyclopropylprop-2-enyl)phenyl]-2-methylphenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone?
[4-[3-(2-cyclopropylprop-2-enyl)phenyl]-2-methylphenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 442.60 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-cyclopropylprop-2-enyl)phenyl]-2-methylphenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 157181660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).