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

C25H29N5O3 — CID 176562694

IUPACethyl 3-cyano-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(C2CCCN(C(/C=C(\N)c3ccccc3O)=C(N)N)C2)c(C#N)c1
InChIInChI=1S/C25H29N5O3/c1-2-33-25(32)16-9-10-19(18(12-16)14-26)17-6-5-11-30(15-17)22(24(28)29)13-21(27)20-7-3-4-8-23(20)31/h3-4,7-10,12-13,17,31H,2,5-6,11,15,27-29H2,1H3/b21-13-
InChIKeyBJIYMJGOUIHLBE-BKUYFWCQSA-N
MW447.54 g/mol
LogP2.71
Rot. Bonds6

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

ethyl 3-cyano-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate (PubChem CID 176562694) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 3-cyano-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-cyano-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate
PubChem CID176562694
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Nameethyl 3-cyano-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(C2CCCN(C(/C=C(\N)c3ccccc3O)=C(N)N)C2)c(C#N)c1
InChIInChI=1S/C25H29N5O3/c1-2-33-25(32)16-9-10-19(18(12-16)14-26)17-6-5-11-30(15-17)22(24(28)29)13-21(27)20-7-3-4-8-23(20)31/h3-4,7-10,12-13,17,31H,2,5-6,11,15,27-29H2,1H3/b21-13-
InChIKeyBJIYMJGOUIHLBE-BKUYFWCQSA-N
XLogP2.71
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
methyl 4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate
CID 176561873
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
2-[(1Z)-1,4,4-triamino-3-[4-[(dimethylamino)methyl]piperidin-1-yl]buta-1,3-dienyl]phenol
CID 145145816
2-[(1Z)-1,4,4-triamino-3-(2-methylmorpholin-4-yl)buta-1,3-dienyl]phenol
CID 170207462
ethyl 4-cyano-3-[(4-piperidin-1-ylcyclohexyl)amino]benzoate
CID 67405143
ethyl 2-cyclobutylbenzoate
CID 106942755
ethyl 3-cyano-5-(2-hydroxybenzoyl)-2-phenylbenzoate
CID 56647866
ethyl 3-(1-methylpiperidin-4-yl)benzoate
CID 116988913
ethyl 3-cyano-5-(2-hydroxybenzoyl)-2-propylbenzoate
CID 56647864
ethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate
CID 50804505

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate?
The IUPAC name of 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) is ethyl 3-cyano-4-[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 3-cyano-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate?
The canonical SMILES for ethyl 3-cyano-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate is CCOC(=O)c1ccc(C2CCCN(C(/C=C(\N)c3ccccc3O)=C(N)N)C2)c(C#N)c1.
What is the InChIKey of ethyl 3-cyano-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate?
The InChIKey is BJIYMJGOUIHLBE-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-2-33-25(32)16-9-10-19(18(12-16)14-26)17-6-5-11-30(15-17)22(24(28)29)13-21(27)20-7-3-4-8-23(20)31/h3-4,7-10,12-13,17,31H,2,5-6,11,15,27-29H2,1H3/b21-13-.
What are the key properties of ethyl 3-cyano-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate?
ethyl 3-cyano-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate has a molecular weight of 447.54 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate is sourced from PubChem (CID 176562694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).