ethyl 4-[5-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate

C25H32N4O3 — CID 176562704

IUPACethyl 4-[5-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(C2CC(C)CN(C(/C=C(\N)c3ccccc3O)=C(N)N)C2)cc1
InChIInChI=1S/C25H32N4O3/c1-3-32-25(31)18-10-8-17(9-11-18)19-12-16(2)14-29(15-19)22(24(27)28)13-21(26)20-6-4-5-7-23(20)30/h4-11,13,16,19,30H,3,12,14-15,26-28H2,1-2H3/b21-13-
InChIKeyRUIIGOHTUVWVRM-BKUYFWCQSA-N
MW436.56 g/mol
LogP3.08
Rot. Bonds6

About ethyl 4-[5-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate

ethyl 4-[5-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate (PubChem CID 176562704) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is ethyl 4-[5-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate
PubChem CID176562704
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Nameethyl 4-[5-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(C2CC(C)CN(C(/C=C(\N)c3ccccc3O)=C(N)N)C2)cc1
InChIInChI=1S/C25H32N4O3/c1-3-32-25(31)18-10-8-17(9-11-18)19-12-16(2)14-29(15-19)22(24(27)28)13-21(26)20-6-4-5-7-23(20)30/h4-11,13,16,19,30H,3,12,14-15,26-28H2,1-2H3/b21-13-
InChIKeyRUIIGOHTUVWVRM-BKUYFWCQSA-N
XLogP3.08
TPSA127.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
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-[(1Z)-1,4,4-triamino-3-(2-methylmorpholin-4-yl)buta-1,3-dienyl]phenol
CID 170207462
2-[(1Z)-1,4,4-triamino-3-(4-ethyl-2,7-dihydroazepin-1-yl)buta-1,3-dienyl]phenol
CID 155739964
ethane;2-ethoxy-N-methylethanamine;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol
CID 168903277
ethyl 4-(3-aminocyclohexyl)benzoate;hydrochloride
CID 171338367
ethyl benzoate;phthalic acid
CID 159584831
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
ethyl 4-pyrrolidin-3-ylbenzoate
CID 116988515
ethyl 4-[(2-hydroxybenzoyl)amino]benzoate
CID 5274015
ethyl 4-aminobenzoate;methyl 2-hydroxybenzoate
CID 11186177

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate?
The IUPAC name of 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) is ethyl 4-[5-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[5-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate is CCOC(=O)c1ccc(C2CC(C)CN(C(/C=C(\N)c3ccccc3O)=C(N)N)C2)cc1.
What is the InChIKey of ethyl 4-[5-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate?
The InChIKey is RUIIGOHTUVWVRM-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-3-32-25(31)18-10-8-17(9-11-18)19-12-16(2)14-29(15-19)22(24(27)28)13-21(26)20-6-4-5-7-23(20)30/h4-11,13,16,19,30H,3,12,14-15,26-28H2,1-2H3/b21-13-.
What are the key properties of ethyl 4-[5-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate?
ethyl 4-[5-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate has a molecular weight of 436.56 g/mol, XLogP of 3.08, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate is sourced from PubChem (CID 176562704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).