2-[(1Z)-1,4,4-triamino-3-[butyl(prop-2-enyl)amino]buta-1,3-dienyl]phenol

C17H26N4O — CID 163401330

IUPAC2-[(1Z)-1,4,4-triamino-3-[butyl(prop-2-enyl)amino]buta-1,3-dienyl]phenol
SMILESC=CCN(CCCC)C(/C=C(\N)c1ccccc1O)=C(N)N
InChIInChI=1S/C17H26N4O/c1-3-5-11-21(10-4-2)15(17(19)20)12-14(18)13-8-6-7-9-16(13)22/h4,6-9,12,22H,2-3,5,10-11,18-20H2,1H3/b14-12-
InChIKeyJWYAATVMGDNRRH-OWBHPGMISA-N
MW302.42 g/mol
LogP2.07
Rot. Bonds8

About 2-[(1Z)-1,4,4-triamino-3-[butyl(prop-2-enyl)amino]buta-1,3-dienyl]phenol

2-[(1Z)-1,4,4-triamino-3-[butyl(prop-2-enyl)amino]buta-1,3-dienyl]phenol (PubChem CID 163401330) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[(1Z)-1,4,4-triamino-3-[butyl(prop-2-enyl)amino]buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name2-[(1Z)-1,4,4-triamino-3-[butyl(prop-2-enyl)amino]buta-1,3-dienyl]phenol
PubChem CID163401330
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name2-[(1Z)-1,4,4-triamino-3-[butyl(prop-2-enyl)amino]buta-1,3-dienyl]phenol
SMILESC=CCN(CCCC)C(/C=C(\N)c1ccccc1O)=C(N)N
InChIInChI=1S/C17H26N4O/c1-3-5-11-21(10-4-2)15(17(19)20)12-14(18)13-8-6-7-9-16(13)22/h4,6-9,12,22H,2-3,5,10-11,18-20H2,1H3/b14-12-
InChIKeyJWYAATVMGDNRRH-OWBHPGMISA-N
XLogP2.07
TPSA101.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-ethenyl-N-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]methanimidamide
CID 168903778
N-(2-amino-2-oxoethyl)-N-butyl-2-hydroxybenzamide
CID 54942284
2-hydroxy-N,N-dioctadecylbenzamide
CID 58731350
(Z)-2-N-butyl-2-N-prop-2-enylbut-2-ene-1,2-diamine
CID 163650549
1-heptyl-1-prop-2-enylthiourea
CID 20555248
ethane;hexane;2-hydroxybenzamide
CID 143703157
4-[2-[[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]-ethylamino]ethyl]benzoic acid
CID 156886224
N-(2-amino-2-oxoethyl)-N-butyl-2,3-dihydroxybenzamide
CID 114344176
2-[[butyl(methyl)amino]methyl]benzamide
CID 82040849
N,N-dibutyl-2-(2-hydroxyphenyl)acetamide
CID 78916820
N-butyl-2-hydroxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106612351
(2S)-2-amino-2-phenyl-N-prop-2-enyl-N-propylacetamide
CID 104898275

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1,4,4-triamino-3-[butyl(prop-2-enyl)amino]buta-1,3-dienyl]phenol?
The IUPAC name of 2-[(1Z)-1,4,4-triamino-3-[butyl(prop-2-enyl)amino]buta-1,3-dienyl]phenol (CID 163401330) is 2-[(1Z)-1,4,4-triamino-3-[butyl(prop-2-enyl)amino]buta-1,3-dienyl]phenol.
What is the SMILES notation for 2-[(1Z)-1,4,4-triamino-3-[butyl(prop-2-enyl)amino]buta-1,3-dienyl]phenol?
The canonical SMILES for 2-[(1Z)-1,4,4-triamino-3-[butyl(prop-2-enyl)amino]buta-1,3-dienyl]phenol is C=CCN(CCCC)C(/C=C(\N)c1ccccc1O)=C(N)N.
What is the InChIKey of 2-[(1Z)-1,4,4-triamino-3-[butyl(prop-2-enyl)amino]buta-1,3-dienyl]phenol?
The InChIKey is JWYAATVMGDNRRH-OWBHPGMISA-N. The full InChI is InChI=1S/C17H26N4O/c1-3-5-11-21(10-4-2)15(17(19)20)12-14(18)13-8-6-7-9-16(13)22/h4,6-9,12,22H,2-3,5,10-11,18-20H2,1H3/b14-12-.
What are the key properties of 2-[(1Z)-1,4,4-triamino-3-[butyl(prop-2-enyl)amino]buta-1,3-dienyl]phenol?
2-[(1Z)-1,4,4-triamino-3-[butyl(prop-2-enyl)amino]buta-1,3-dienyl]phenol has a molecular weight of 302.42 g/mol, XLogP of 2.07, 8 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-[butyl(prop-2-enyl)amino]buta-1,3-dienyl]phenol is sourced from PubChem (CID 163401330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).