[5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

C33H41N5O — CID 134514041

IUPAC[5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESC=C(N)c1ccccc1N1CCN(Cc2cc(C(=O)N3CCN(c4ccccc4C)CC3)c(C)cc2C)CC1
InChIInChI=1S/C33H41N5O/c1-24-9-5-7-11-31(24)36-17-19-38(20-18-36)33(39)30-22-28(25(2)21-26(30)3)23-35-13-15-37(16-14-35)32-12-8-6-10-29(32)27(4)34/h5-12,21-22H,4,13-20,23,34H2,1-3H3
InChIKeyONLSITLLIMOZPW-UHFFFAOYSA-N
MW523.73 g/mol
LogP4.83
Rot. Bonds6

About [5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

[5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 134514041) has the molecular formula C33H41N5O and a molecular weight of 523.73 g/mol. Its IUPAC name is [5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
PubChem CID134514041
Molecular FormulaC33H41N5O
Molecular Weight523.73 g/mol
Exact Mass523.33
IUPAC Name[5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESC=C(N)c1ccccc1N1CCN(Cc2cc(C(=O)N3CCN(c4ccccc4C)CC3)c(C)cc2C)CC1
InChIInChI=1S/C33H41N5O/c1-24-9-5-7-11-31(24)36-17-19-38(20-18-36)33(39)30-22-28(25(2)21-26(30)3)23-35-13-15-37(16-14-35)32-12-8-6-10-29(32)27(4)34/h5-12,21-22H,4,13-20,23,34H2,1-3H3
InChIKeyONLSITLLIMOZPW-UHFFFAOYSA-N
XLogP4.83
TPSA56.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.73
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[1-(2-methylphenyl)piperidin-4-yl]methanone
CID 159353323
2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 134499278
1-(3,4-difluorophenyl)-4-[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoyl]piperazin-2-one
CID 142349275
2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349122
[2,4-dimethyl-5-[[4-(2-prop-1-ynylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(3-prop-1-en-2-yl-2-pyridinyl)piperazin-1-yl]methanone;methane
CID 142349201
[4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone
CID 142349037
2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 134500409
5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 134498871
2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile
CID 134499674
2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 3088677
(2-bromophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249489
2-[4-(2,4,5-trimethylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051643

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 134514041) is [5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is C=C(N)c1ccccc1N1CCN(Cc2cc(C(=O)N3CCN(c4ccccc4C)CC3)c(C)cc2C)CC1.
What is the InChIKey of [5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is ONLSITLLIMOZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O/c1-24-9-5-7-11-31(24)36-17-19-38(20-18-36)33(39)30-22-28(25(2)21-26(30)3)23-35-13-15-37(16-14-35)32-12-8-6-10-29(32)27(4)34/h5-12,21-22H,4,13-20,23,34H2,1-3H3.
What are the key properties of [5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
[5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 523.73 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 134514041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).