[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone

C27H30N2O3 — CID 19325286

IUPAC[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone
SMILESC=CCc1ccccc1OCc1ccc(C(=O)N2CCN(Cc3cccc(C)c3)CC2)o1
InChIInChI=1S/C27H30N2O3/c1-3-7-23-10-4-5-11-25(23)31-20-24-12-13-26(32-24)27(30)29-16-14-28(15-17-29)19-22-9-6-8-21(2)18-22/h3-6,8-13,18H,1,7,14-17,19-20H2,2H3
InChIKeyQZUXVEIAASSVBU-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.85
Rot. Bonds8

About [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone (PubChem CID 19325286) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone
PubChem CID19325286
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone
SMILESC=CCc1ccccc1OCc1ccc(C(=O)N2CCN(Cc3cccc(C)c3)CC2)o1
InChIInChI=1S/C27H30N2O3/c1-3-7-23-10-4-5-11-25(23)31-20-24-12-13-26(32-24)27(30)29-16-14-28(15-17-29)19-22-9-6-8-21(2)18-22/h3-6,8-13,18H,1,7,14-17,19-20H2,2H3
InChIKeyQZUXVEIAASSVBU-UHFFFAOYSA-N
XLogP4.85
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone
CID 19323614
tert-butyl 4-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate
CID 95752559
[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325278
[4-(4-chlorophenyl)piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone
CID 95754485
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone
CID 19297067
[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325652
[5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749746
[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572611
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone
CID 19297368
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 19294853
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 19333468
[5-[(3-chlorophenoxy)methyl]furan-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297059

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone (CID 19325286) is [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone is C=CCc1ccccc1OCc1ccc(C(=O)N2CCN(Cc3cccc(C)c3)CC2)o1.
What is the InChIKey of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone?
The InChIKey is QZUXVEIAASSVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-3-7-23-10-4-5-11-25(23)31-20-24-12-13-26(32-24)27(30)29-16-14-28(15-17-29)19-22-9-6-8-21(2)18-22/h3-6,8-13,18H,1,7,14-17,19-20H2,2H3.
What are the key properties of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone?
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone has a molecular weight of 430.55 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 19325286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).