2-[(1Z)-1,4,4-triamino-3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)buta-1,3-dienyl]phenol

C22H27N5O — CID 145145514

IUPAC2-[(1Z)-1,4,4-triamino-3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)buta-1,3-dienyl]phenol
SMILESNC(N)=C(/C=C(\N)c1ccccc1O)N1CC2CC1CN2Cc1ccccc1
InChIInChI=1S/C22H27N5O/c23-19(18-8-4-5-9-21(18)28)11-20(22(24)25)27-14-16-10-17(27)13-26(16)12-15-6-2-1-3-7-15/h1-9,11,16-17,28H,10,12-14,23-25H2/b19-11-
InChIKeyPBIMIFCWFHDNON-ODLFYWEKSA-N
MW377.49 g/mol
LogP1.74
Rot. Bonds5

About 2-[(1Z)-1,4,4-triamino-3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)buta-1,3-dienyl]phenol

2-[(1Z)-1,4,4-triamino-3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)buta-1,3-dienyl]phenol (PubChem CID 145145514) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[(1Z)-1,4,4-triamino-3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name2-[(1Z)-1,4,4-triamino-3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)buta-1,3-dienyl]phenol
PubChem CID145145514
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name2-[(1Z)-1,4,4-triamino-3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)buta-1,3-dienyl]phenol
SMILESNC(N)=C(/C=C(\N)c1ccccc1O)N1CC2CC1CN2Cc1ccccc1
InChIInChI=1S/C22H27N5O/c23-19(18-8-4-5-9-21(18)28)11-20(22(24)25)27-14-16-10-17(27)13-26(16)12-15-6-2-1-3-7-15/h1-9,11,16-17,28H,10,12-14,23-25H2/b19-11-
InChIKeyPBIMIFCWFHDNON-ODLFYWEKSA-N
XLogP1.74
TPSA104.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.74
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

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-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetic acid
CID 130543589
2-[(1Z)-1,4,4-triamino-3-(2-methylmorpholin-4-yl)buta-1,3-dienyl]phenol
CID 170207462
(1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 175163683
[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(3,4-dihydro-2H-1,4-benzoxazin-5-yl)methanone
CID 166391152
(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-(1-butylpiperidin-4-yl)methanone
CID 21135945
(1S,4S)-2-benzyl-5-(dimethylphosphorylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 166403005
2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propan-1-amine
CID 130543512
2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(1-methylimidazol-2-yl)propan-1-one
CID 166288852
phenyl (4S)-5-[(3-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 130377843
2-[(1Z)-1,4,4-triamino-3-(4-ethyl-2,7-dihydroazepin-1-yl)buta-1,3-dienyl]phenol
CID 155739964
4-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridin-2-one
CID 168903732

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1,4,4-triamino-3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)buta-1,3-dienyl]phenol?
The IUPAC name of 2-[(1Z)-1,4,4-triamino-3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)buta-1,3-dienyl]phenol (CID 145145514) is 2-[(1Z)-1,4,4-triamino-3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)buta-1,3-dienyl]phenol.
What is the SMILES notation for 2-[(1Z)-1,4,4-triamino-3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)buta-1,3-dienyl]phenol?
The canonical SMILES for 2-[(1Z)-1,4,4-triamino-3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)buta-1,3-dienyl]phenol is NC(N)=C(/C=C(\N)c1ccccc1O)N1CC2CC1CN2Cc1ccccc1.
What is the InChIKey of 2-[(1Z)-1,4,4-triamino-3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)buta-1,3-dienyl]phenol?
The InChIKey is PBIMIFCWFHDNON-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H27N5O/c23-19(18-8-4-5-9-21(18)28)11-20(22(24)25)27-14-16-10-17(27)13-26(16)12-15-6-2-1-3-7-15/h1-9,11,16-17,28H,10,12-14,23-25H2/b19-11-.
What are the key properties of 2-[(1Z)-1,4,4-triamino-3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)buta-1,3-dienyl]phenol?
2-[(1Z)-1,4,4-triamino-3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)buta-1,3-dienyl]phenol has a molecular weight of 377.49 g/mol, XLogP of 1.74, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-1,4,4-triamino-3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)buta-1,3-dienyl]phenol is sourced from PubChem (CID 145145514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).