4-[[1-[3-[(3-hydroxyphenyl)-(2-methyl-4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]piperidin-4-yl]amino]-N-oxobutanamide

C31H41N5O4 — CID 143311893

IUPAC4-[[1-[3-[(3-hydroxyphenyl)-(2-methyl-4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]piperidin-4-yl]amino]-N-oxobutanamide
SMILESC=CCN1CCN(C(c2cccc(O)c2)c2cccc(C(=O)N3CCC(NCCCC(=O)N=O)CC3)c2)C(C)C1
InChIInChI=1S/C31H41N5O4/c1-3-15-34-18-19-36(23(2)22-34)30(25-8-5-10-28(37)21-25)24-7-4-9-26(20-24)31(39)35-16-12-27(13-17-35)32-14-6-11-29(38)33-40/h3-5,7-10,20-21,23,27,30,32,37H,1,6,11-19,22H2,2H3
InChIKeyZYUBMWJVILMCQG-UHFFFAOYSA-N
MW547.70 g/mol
LogP3.94
Rot. Bonds11

About 4-[[1-[3-[(3-hydroxyphenyl)-(2-methyl-4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]piperidin-4-yl]amino]-N-oxobutanamide

4-[[1-[3-[(3-hydroxyphenyl)-(2-methyl-4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]piperidin-4-yl]amino]-N-oxobutanamide (PubChem CID 143311893) has the molecular formula C31H41N5O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is 4-[[1-[3-[(3-hydroxyphenyl)-(2-methyl-4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]piperidin-4-yl]amino]-N-oxobutanamide.

Molecular Properties

Compound Name4-[[1-[3-[(3-hydroxyphenyl)-(2-methyl-4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]piperidin-4-yl]amino]-N-oxobutanamide
PubChem CID143311893
Molecular FormulaC31H41N5O4
Molecular Weight547.70 g/mol
Exact Mass547.32
IUPAC Name4-[[1-[3-[(3-hydroxyphenyl)-(2-methyl-4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]piperidin-4-yl]amino]-N-oxobutanamide
SMILESC=CCN1CCN(C(c2cccc(O)c2)c2cccc(C(=O)N3CCC(NCCCC(=O)N=O)CC3)c2)C(C)C1
InChIInChI=1S/C31H41N5O4/c1-3-15-34-18-19-36(23(2)22-34)30(25-8-5-10-28(37)21-25)24-7-4-9-26(20-24)31(39)35-16-12-27(13-17-35)32-14-6-11-29(38)33-40/h3-5,7-10,20-21,23,27,30,32,37H,1,6,11-19,22H2,2H3
InChIKeyZYUBMWJVILMCQG-UHFFFAOYSA-N
XLogP3.94
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.70
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[1-[3-[(3-hydroxyphenyl)-(2-methyl-4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]piperidin-4-yl]amino]-N-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-yl]amino]butanoate
CID 58815876
ethyl 3-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]propanoate
CID 89085469
1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-one
CID 58815870
[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-piperazin-1-ylmethanone
CID 68699366
methyl 4-[[4-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
CID 12004030
methyl 4-[[4-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
CID 68701545
methyl 4-[[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
CID 89085488
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
5-[4-[3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]pentanal
CID 143311847
[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 58815873
3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid
CID 10237363
1-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 68700021

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[(3-hydroxyphenyl)-(2-methyl-4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]piperidin-4-yl]amino]-N-oxobutanamide?
The IUPAC name of 4-[[1-[3-[(3-hydroxyphenyl)-(2-methyl-4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]piperidin-4-yl]amino]-N-oxobutanamide (CID 143311893) is 4-[[1-[3-[(3-hydroxyphenyl)-(2-methyl-4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]piperidin-4-yl]amino]-N-oxobutanamide.
What is the SMILES notation for 4-[[1-[3-[(3-hydroxyphenyl)-(2-methyl-4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]piperidin-4-yl]amino]-N-oxobutanamide?
The canonical SMILES for 4-[[1-[3-[(3-hydroxyphenyl)-(2-methyl-4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]piperidin-4-yl]amino]-N-oxobutanamide is C=CCN1CCN(C(c2cccc(O)c2)c2cccc(C(=O)N3CCC(NCCCC(=O)N=O)CC3)c2)C(C)C1.
What is the InChIKey of 4-[[1-[3-[(3-hydroxyphenyl)-(2-methyl-4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]piperidin-4-yl]amino]-N-oxobutanamide?
The InChIKey is ZYUBMWJVILMCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4/c1-3-15-34-18-19-36(23(2)22-34)30(25-8-5-10-28(37)21-25)24-7-4-9-26(20-24)31(39)35-16-12-27(13-17-35)32-14-6-11-29(38)33-40/h3-5,7-10,20-21,23,27,30,32,37H,1,6,11-19,22H2,2H3.
What are the key properties of 4-[[1-[3-[(3-hydroxyphenyl)-(2-methyl-4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]piperidin-4-yl]amino]-N-oxobutanamide?
4-[[1-[3-[(3-hydroxyphenyl)-(2-methyl-4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]piperidin-4-yl]amino]-N-oxobutanamide has a molecular weight of 547.70 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[(3-hydroxyphenyl)-(2-methyl-4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]piperidin-4-yl]amino]-N-oxobutanamide is sourced from PubChem (CID 143311893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).