[4-[3-[2-(cyclopropylmethyl)prop-2-enyl]phenyl]phenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone

C29H34N2O2 — CID 157352591

IUPAC[4-[3-[2-(cyclopropylmethyl)prop-2-enyl]phenyl]phenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESC=C(Cc1cccc(-c2ccc(C(=O)N3CCN(C(=O)C4(C)CC4)CC3)cc2)c1)CC1CC1
InChIInChI=1S/C29H34N2O2/c1-21(18-22-6-7-22)19-23-4-3-5-26(20-23)24-8-10-25(11-9-24)27(32)30-14-16-31(17-15-30)28(33)29(2)12-13-29/h3-5,8-11,20,22H,1,6-7,12-19H2,2H3
InChIKeyBHSCIPXKWGSHEA-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.34
Rot. Bonds7

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

[4-[3-[2-(cyclopropylmethyl)prop-2-enyl]phenyl]phenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 157352591) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is [4-[3-[2-(cyclopropylmethyl)prop-2-enyl]phenyl]phenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[3-[2-(cyclopropylmethyl)prop-2-enyl]phenyl]phenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID157352591
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name[4-[3-[2-(cyclopropylmethyl)prop-2-enyl]phenyl]phenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESC=C(Cc1cccc(-c2ccc(C(=O)N3CCN(C(=O)C4(C)CC4)CC3)cc2)c1)CC1CC1
InChIInChI=1S/C29H34N2O2/c1-21(18-22-6-7-22)19-23-4-3-5-26(20-23)24-8-10-25(11-9-24)27(32)30-14-16-31(17-15-30)28(33)29(2)12-13-29/h3-5,8-11,20,22H,1,6-7,12-19H2,2H3
InChIKeyBHSCIPXKWGSHEA-UHFFFAOYSA-N
XLogP5.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.34
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

2-cyclopropyl-1-[3-[4-[4-(1-methylcyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]phenyl]ethanone
CID 161221422
[4-[3-(2-cyclopropylprop-2-enyl)phenyl]-2-methylphenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
CID 157181660
[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
CID 162090850
[4-[3-(cyclobutylsulfonylmethyl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 160911410
1-[1-[4-[3-(2-cyclohexylprop-2-enyl)phenyl]phenyl]ethenyl]-4-[1-(1-methylcyclopropyl)ethenyl]piperidine
CID 157383526
[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-[4-[1-(oxetan-3-ylmethyl)indazol-6-yl]phenyl]methanone
CID 158682998
[4-(1,3-dimethylindazol-6-yl)phenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
CID 159397655
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[3-(oxolan-3-ylsulfonylmethyl)phenyl]phenyl]methanone
CID 162184215
[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclopropyloxyphenyl)phenyl]methanone
CID 118633877
2-amino-N-[[3-[4-[4-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-N-methylacetamide
CID 70572134
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275791
[4-(3-aminophenyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 91665654

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(cyclopropylmethyl)prop-2-enyl]phenyl]phenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[3-[2-(cyclopropylmethyl)prop-2-enyl]phenyl]phenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone (CID 157352591) is [4-[3-[2-(cyclopropylmethyl)prop-2-enyl]phenyl]phenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[3-[2-(cyclopropylmethyl)prop-2-enyl]phenyl]phenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[3-[2-(cyclopropylmethyl)prop-2-enyl]phenyl]phenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone is C=C(Cc1cccc(-c2ccc(C(=O)N3CCN(C(=O)C4(C)CC4)CC3)cc2)c1)CC1CC1.
What is the InChIKey of [4-[3-[2-(cyclopropylmethyl)prop-2-enyl]phenyl]phenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is BHSCIPXKWGSHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-21(18-22-6-7-22)19-23-4-3-5-26(20-23)24-8-10-25(11-9-24)27(32)30-14-16-31(17-15-30)28(33)29(2)12-13-29/h3-5,8-11,20,22H,1,6-7,12-19H2,2H3.
What are the key properties of [4-[3-[2-(cyclopropylmethyl)prop-2-enyl]phenyl]phenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone?
[4-[3-[2-(cyclopropylmethyl)prop-2-enyl]phenyl]phenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 442.60 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(cyclopropylmethyl)prop-2-enyl]phenyl]phenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 157352591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).