2-[(1Z)-1,4,4-triamino-3-(4-ethyl-2,7-dihydroazepin-1-yl)buta-1,3-dienyl]phenol

C18H24N4O — CID 155739964

IUPAC2-[(1Z)-1,4,4-triamino-3-(4-ethyl-2,7-dihydroazepin-1-yl)buta-1,3-dienyl]phenol
SMILESCCC1=CCN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC=C1
InChIInChI=1S/C18H24N4O/c1-2-13-6-5-10-22(11-9-13)16(18(20)21)12-15(19)14-7-3-4-8-17(14)23/h3-9,12,23H,2,10-11,19-21H2,1H3/b15-12-
InChIKeyFAJMEBXRXLFDOU-QINSGFPZSA-N
MW312.42 g/mol
LogP1.99
Rot. Bonds4

About 2-[(1Z)-1,4,4-triamino-3-(4-ethyl-2,7-dihydroazepin-1-yl)buta-1,3-dienyl]phenol

2-[(1Z)-1,4,4-triamino-3-(4-ethyl-2,7-dihydroazepin-1-yl)buta-1,3-dienyl]phenol (PubChem CID 155739964) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-[(1Z)-1,4,4-triamino-3-(4-ethyl-2,7-dihydroazepin-1-yl)buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name2-[(1Z)-1,4,4-triamino-3-(4-ethyl-2,7-dihydroazepin-1-yl)buta-1,3-dienyl]phenol
PubChem CID155739964
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name2-[(1Z)-1,4,4-triamino-3-(4-ethyl-2,7-dihydroazepin-1-yl)buta-1,3-dienyl]phenol
SMILESCCC1=CCN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC=C1
InChIInChI=1S/C18H24N4O/c1-2-13-6-5-10-22(11-9-13)16(18(20)21)12-15(19)14-7-3-4-8-17(14)23/h3-9,12,23H,2,10-11,19-21H2,1H3/b15-12-
InChIKeyFAJMEBXRXLFDOU-QINSGFPZSA-N
XLogP1.99
TPSA101.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
2-[(1Z)-1,4,4-triamino-3-[(6Z)-5-(5-bromopyrimidin-2-yl)-5-ethyl-3-methyl-2,3,4,8-tetrahydroazocin-1-yl]buta-1,3-dienyl]phenol
CID 163401221
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-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone
CID 145145627
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
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
ethane;2-[(1Z)-1,4,4-triamino-3-[2-[2-ethoxy-3-(methylamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]buta-1,3-dienyl]phenol
CID 168901166
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
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;2-[(1Z)-1,4,4-triamino-3-[8-[2-[methyl-[2-(methylamino)ethyl]amino]propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol
CID 168903332

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1,4,4-triamino-3-(4-ethyl-2,7-dihydroazepin-1-yl)buta-1,3-dienyl]phenol?
The IUPAC name of 2-[(1Z)-1,4,4-triamino-3-(4-ethyl-2,7-dihydroazepin-1-yl)buta-1,3-dienyl]phenol (CID 155739964) is 2-[(1Z)-1,4,4-triamino-3-(4-ethyl-2,7-dihydroazepin-1-yl)buta-1,3-dienyl]phenol.
What is the SMILES notation for 2-[(1Z)-1,4,4-triamino-3-(4-ethyl-2,7-dihydroazepin-1-yl)buta-1,3-dienyl]phenol?
The canonical SMILES for 2-[(1Z)-1,4,4-triamino-3-(4-ethyl-2,7-dihydroazepin-1-yl)buta-1,3-dienyl]phenol is CCC1=CCN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC=C1.
What is the InChIKey of 2-[(1Z)-1,4,4-triamino-3-(4-ethyl-2,7-dihydroazepin-1-yl)buta-1,3-dienyl]phenol?
The InChIKey is FAJMEBXRXLFDOU-QINSGFPZSA-N. The full InChI is InChI=1S/C18H24N4O/c1-2-13-6-5-10-22(11-9-13)16(18(20)21)12-15(19)14-7-3-4-8-17(14)23/h3-9,12,23H,2,10-11,19-21H2,1H3/b15-12-.
What are the key properties of 2-[(1Z)-1,4,4-triamino-3-(4-ethyl-2,7-dihydroazepin-1-yl)buta-1,3-dienyl]phenol?
2-[(1Z)-1,4,4-triamino-3-(4-ethyl-2,7-dihydroazepin-1-yl)buta-1,3-dienyl]phenol has a molecular weight of 312.42 g/mol, XLogP of 1.99, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-1,4,4-triamino-3-(4-ethyl-2,7-dihydroazepin-1-yl)buta-1,3-dienyl]phenol is sourced from PubChem (CID 155739964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).