4-[4-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoic acid

C23H28N4O4 — CID 176562897

IUPAC4-[4-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoic acid
SMILESCOC1CCN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H28N4O4/c1-31-21-10-11-27(13-17(21)14-6-8-15(9-7-14)23(29)30)19(22(25)26)12-18(24)16-4-2-3-5-20(16)28/h2-9,12,17,21,28H,10-11,13,24-26H2,1H3,(H,29,30)/b18-12-
InChIKeySMGSJKCGYSPQPW-PDGQHHTCSA-N
MW424.50 g/mol
LogP1.98
Rot. Bonds6

About 4-[4-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoic acid

4-[4-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoic acid (PubChem CID 176562897) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-[4-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoic acid
PubChem CID176562897
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name4-[4-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoic acid
SMILESCOC1CCN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H28N4O4/c1-31-21-10-11-27(13-17(21)14-6-8-15(9-7-14)23(29)30)19(22(25)26)12-18(24)16-4-2-3-5-20(16)28/h2-9,12,17,21,28H,10-11,13,24-26H2,1H3,(H,29,30)/b18-12-
InChIKeySMGSJKCGYSPQPW-PDGQHHTCSA-N
XLogP1.98
TPSA148.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoic acid 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

4-[(2S,5S)-5-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid
CID 176562386
ethyl 4-[5-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate
CID 176562704
4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoic acid
CID 176561920
1-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone
CID 145145627
2-[(1Z)-1,4,4-triamino-3-(2-methylmorpholin-4-yl)buta-1,3-dienyl]phenol
CID 170207462
ethyl 3-cyano-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate
CID 176562694
1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]phenyl]butan-1-one
CID 176562077
2-chloro-4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid
CID 176563083
ethane;pyridin-3-yl-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]methanone
CID 145145747
2-[(1Z)-1,4,4-triamino-3-(4-ethyl-2,7-dihydroazepin-1-yl)buta-1,3-dienyl]phenol
CID 155739964
2-[4-[4-(2-methylpyrimidin-5-yl)cyclohexyl]piperazin-1-yl]acetic acid;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol
CID 155739546
[2-[(3R,4S)-4-methoxy-3-methylpiperidine-1-carbonyl]phenyl]-phenylmethanone
CID 126454708

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[4-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoic acid (CID 176562897) is 4-[4-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[4-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoic acid is COC1CCN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoic acid?
The InChIKey is SMGSJKCGYSPQPW-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-31-21-10-11-27(13-17(21)14-6-8-15(9-7-14)23(29)30)19(22(25)26)12-18(24)16-4-2-3-5-20(16)28/h2-9,12,17,21,28H,10-11,13,24-26H2,1H3,(H,29,30)/b18-12-.
What are the key properties of 4-[4-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoic acid?
4-[4-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoic acid has a molecular weight of 424.50 g/mol, XLogP of 1.98, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 176562897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).