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

C26H34N4O2 — CID 176562077

IUPAC1-[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
SMILESCCCC(=O)c1ccc(C2CCCN(C(/C=C(\N)c3ccccc3O)=C(N)N)C2)c(C)c1
InChIInChI=1S/C26H34N4O2/c1-3-7-24(31)18-11-12-20(17(2)14-18)19-8-6-13-30(16-19)23(26(28)29)15-22(27)21-9-4-5-10-25(21)32/h4-5,9-12,14-15,19,32H,3,6-8,13,16,27-29H2,1-2H3/b22-15-
InChIKeyBXUYOXQUWGPOQS-JCMHNJIXSA-N
MW434.58 g/mol
LogP3.95
Rot. Bonds7

About 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

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 (PubChem CID 176562077) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID176562077
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name1-[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
SMILESCCCC(=O)c1ccc(C2CCCN(C(/C=C(\N)c3ccccc3O)=C(N)N)C2)c(C)c1
InChIInChI=1S/C26H34N4O2/c1-3-7-24(31)18-11-12-20(17(2)14-18)19-8-6-13-30(16-19)23(26(28)29)15-22(27)21-9-4-5-10-25(21)32/h4-5,9-12,14-15,19,32H,3,6-8,13,16,27-29H2,1-2H3/b22-15-
InChIKeyBXUYOXQUWGPOQS-JCMHNJIXSA-N
XLogP3.95
TPSA118.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoic acid
CID 176561920
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
1-[3-cyclopropyl-1-[1-[[4-fluoro-1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
CID 176561998
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
2-[(1Z)-1,4,4-triamino-3-(2-methylmorpholin-4-yl)buta-1,3-dienyl]phenol
CID 170207462
3-[formyl(1H-indol-4-yl)amino]-N-methylpropanamide;[3-methyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 176562419
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-[4-[(dimethylamino)methyl]piperidin-1-yl]buta-1,3-dienyl]phenol
CID 145145816
[4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylphenyl]-piperidin-1-ylmethanone;1-[1-[1-(2-fluoroethyl)piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione
CID 176562807
N-[1-[1-[[4-fluoro-1-[2-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-3-formamidopropanamide
CID 176562489
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)c1ccc(C2CCCN(C(/C=C(\N)c3ccccc3O)=C(N)N)C2)c(C)c1.
What is the InChIKey of 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?
The InChIKey is BXUYOXQUWGPOQS-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-3-7-24(31)18-11-12-20(17(2)14-18)19-8-6-13-30(16-19)23(26(28)29)15-22(27)21-9-4-5-10-25(21)32/h4-5,9-12,14-15,19,32H,3,6-8,13,16,27-29H2,1-2H3/b22-15-.
What are the key properties of 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?
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 has a molecular weight of 434.58 g/mol, XLogP of 3.95, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176562077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).