2-(4-amino-3-methyl-5-propan-2-ylphenoxy)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone

C25H33N3O5 — CID 127045601

IUPAC2-(4-amino-3-methyl-5-propan-2-ylphenoxy)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)COc3cc(C)c(N)c(C(C)C)c3)CC2)c1OC
InChIInChI=1S/C25H33N3O5/c1-16(2)20-14-18(13-17(3)23(20)26)33-15-22(29)27-9-11-28(12-10-27)25(30)19-7-6-8-21(31-4)24(19)32-5/h6-8,13-14,16H,9-12,15,26H2,1-5H3
InChIKeyNTPFHEIVQSYNEH-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.08
Rot. Bonds7

About 2-(4-amino-3-methyl-5-propan-2-ylphenoxy)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone

2-(4-amino-3-methyl-5-propan-2-ylphenoxy)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone (PubChem CID 127045601) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-(4-amino-3-methyl-5-propan-2-ylphenoxy)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-amino-3-methyl-5-propan-2-ylphenoxy)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
PubChem CID127045601
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name2-(4-amino-3-methyl-5-propan-2-ylphenoxy)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)COc3cc(C)c(N)c(C(C)C)c3)CC2)c1OC
InChIInChI=1S/C25H33N3O5/c1-16(2)20-14-18(13-17(3)23(20)26)33-15-22(29)27-9-11-28(12-10-27)25(30)19-7-6-8-21(31-4)24(19)32-5/h6-8,13-14,16H,9-12,15,26H2,1-5H3
InChIKeyNTPFHEIVQSYNEH-UHFFFAOYSA-N
XLogP3.08
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 55904195
1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)butan-1-one
CID 86960777
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 108535664
1-[4-(2-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanone
CID 163403713
2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108535845
2-(2-methoxyphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547210
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 108533983
(2,3-dimethoxyphenyl)-[4-(5-propan-2-yl-1,3-oxazole-4-carbonyl)piperazin-1-yl]methanone
CID 75463255
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545625
2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 86877980
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7260771
(2,3-dimethoxyphenyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122464

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-methyl-5-propan-2-ylphenoxy)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-amino-3-methyl-5-propan-2-ylphenoxy)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone (CID 127045601) is 2-(4-amino-3-methyl-5-propan-2-ylphenoxy)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-amino-3-methyl-5-propan-2-ylphenoxy)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-amino-3-methyl-5-propan-2-ylphenoxy)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone is COc1cccc(C(=O)N2CCN(C(=O)COc3cc(C)c(N)c(C(C)C)c3)CC2)c1OC.
What is the InChIKey of 2-(4-amino-3-methyl-5-propan-2-ylphenoxy)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone?
The InChIKey is NTPFHEIVQSYNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-16(2)20-14-18(13-17(3)23(20)26)33-15-22(29)27-9-11-28(12-10-27)25(30)19-7-6-8-21(31-4)24(19)32-5/h6-8,13-14,16H,9-12,15,26H2,1-5H3.
What are the key properties of 2-(4-amino-3-methyl-5-propan-2-ylphenoxy)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone?
2-(4-amino-3-methyl-5-propan-2-ylphenoxy)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone has a molecular weight of 455.56 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-methyl-5-propan-2-ylphenoxy)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 127045601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).