3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzaldehyde;7-(4-methylpiperazin-1-yl)heptanoic acid

C38H52N4O4 — CID 143311925

IUPAC3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzaldehyde;7-(4-methylpiperazin-1-yl)heptanoic acid
SMILESCC1CN(Cc2ccccc2)CCN1C(c1cccc(O)c1)c1cccc(C=O)c1.CN1CCN(CCCCCCC(=O)O)CC1
InChIInChI=1S/C26H28N2O2.C12H24N2O2/c1-20-17-27(18-21-7-3-2-4-8-21)13-14-28(20)26(24-11-6-12-25(30)16-24)23-10-5-9-22(15-23)19-29;1-13-8-10-14(11-9-13)7-5-3-2-4-6-12(15)16/h2-12,15-16,19-20,26,30H,13-14,17-18H2,1H3;2-11H2,1H3,(H,15,16)
InChIKeyOXVYKCPEYJSLHQ-UHFFFAOYSA-N
MW628.86 g/mol
LogP5.77
Rot. Bonds13

About 3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzaldehyde;7-(4-methylpiperazin-1-yl)heptanoic acid

3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzaldehyde;7-(4-methylpiperazin-1-yl)heptanoic acid (PubChem CID 143311925) has the molecular formula C38H52N4O4 and a molecular weight of 628.86 g/mol. Its IUPAC name is 3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzaldehyde;7-(4-methylpiperazin-1-yl)heptanoic acid.

Molecular Properties

Compound Name3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzaldehyde;7-(4-methylpiperazin-1-yl)heptanoic acid
PubChem CID143311925
Molecular FormulaC38H52N4O4
Molecular Weight628.86 g/mol
Exact Mass628.40
IUPAC Name3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzaldehyde;7-(4-methylpiperazin-1-yl)heptanoic acid
SMILESCC1CN(Cc2ccccc2)CCN1C(c1cccc(O)c1)c1cccc(C=O)c1.CN1CCN(CCCCCCC(=O)O)CC1
InChIInChI=1S/C26H28N2O2.C12H24N2O2/c1-20-17-27(18-21-7-3-2-4-8-21)13-14-28(20)26(24-11-6-12-25(30)16-24)23-10-5-9-22(15-23)19-29;1-13-8-10-14(11-9-13)7-5-3-2-4-6-12(15)16/h2-12,15-16,19-20,26,30H,13-14,17-18H2,1H3;2-11H2,1H3,(H,15,16)
InChIKeyOXVYKCPEYJSLHQ-UHFFFAOYSA-N
XLogP5.77
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.86
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]pentanal
CID 143311847
6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid
CID 70904014
5-[4-[1-[3-[[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]pentanal
CID 143312006
2-(2,4-dimethylpiperazin-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 83977943
4-[4-[3-[[(2S,5R)-2,5-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]butanoic acid
CID 70911082
5-[5-[4-[(4-benzylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoic acid
CID 18671802
ethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
CID 70904020
1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone
CID 147218247
ethyl 7-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
CID 89085486
4-[[4-[3-[(R)-(3-hydroxyphenyl)-[(2S,5R)-4-[(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]benzoic acid
CID 58815853
2-[3-[[(2R,5S)-4-[(R)-[3-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid;3-hydroxybenzaldehyde
CID 86589715
ethyl 7-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
CID 58815894

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzaldehyde;7-(4-methylpiperazin-1-yl)heptanoic acid?
The IUPAC name of 3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzaldehyde;7-(4-methylpiperazin-1-yl)heptanoic acid (CID 143311925) is 3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzaldehyde;7-(4-methylpiperazin-1-yl)heptanoic acid.
What is the SMILES notation for 3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzaldehyde;7-(4-methylpiperazin-1-yl)heptanoic acid?
The canonical SMILES for 3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzaldehyde;7-(4-methylpiperazin-1-yl)heptanoic acid is CC1CN(Cc2ccccc2)CCN1C(c1cccc(O)c1)c1cccc(C=O)c1.CN1CCN(CCCCCCC(=O)O)CC1.
What is the InChIKey of 3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzaldehyde;7-(4-methylpiperazin-1-yl)heptanoic acid?
The InChIKey is OXVYKCPEYJSLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2.C12H24N2O2/c1-20-17-27(18-21-7-3-2-4-8-21)13-14-28(20)26(24-11-6-12-25(30)16-24)23-10-5-9-22(15-23)19-29;1-13-8-10-14(11-9-13)7-5-3-2-4-6-12(15)16/h2-12,15-16,19-20,26,30H,13-14,17-18H2,1H3;2-11H2,1H3,(H,15,16).
What are the key properties of 3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzaldehyde;7-(4-methylpiperazin-1-yl)heptanoic acid?
3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzaldehyde;7-(4-methylpiperazin-1-yl)heptanoic acid has a molecular weight of 628.86 g/mol, XLogP of 5.77, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzaldehyde;7-(4-methylpiperazin-1-yl)heptanoic acid is sourced from PubChem (CID 143311925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).