2-(2,4-diaminocyclobutyl)-1-[(4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]guanidine

C15H27N5 — CID 163812149

IUPAC2-(2,4-diaminocyclobutyl)-1-[(4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]guanidine
SMILESC=C/C=C\C(=C/C)CC(C)N/C(N)=N/C1C(N)CC1N
InChIInChI=1S/C15H27N5/c1-4-6-7-11(5-2)8-10(3)19-15(18)20-14-12(16)9-13(14)17/h4-7,10,12-14H,1,8-9,16-17H2,2-3H3,(H3,18,19,20)/b7-6-,11-5+
InChIKeyNOFGQNQRJIOEOB-TUKAJDRUSA-N
MW277.42 g/mol
LogP0.78
Rot. Bonds6

About 2-(2,4-diaminocyclobutyl)-1-[(4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]guanidine

2-(2,4-diaminocyclobutyl)-1-[(4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]guanidine (PubChem CID 163812149) has the molecular formula C15H27N5 and a molecular weight of 277.42 g/mol. Its IUPAC name is 2-(2,4-diaminocyclobutyl)-1-[(4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]guanidine.

Molecular Properties

Compound Name2-(2,4-diaminocyclobutyl)-1-[(4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]guanidine
PubChem CID163812149
Molecular FormulaC15H27N5
Molecular Weight277.42 g/mol
Exact Mass277.23
IUPAC Name2-(2,4-diaminocyclobutyl)-1-[(4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]guanidine
SMILESC=C/C=C\C(=C/C)CC(C)N/C(N)=N/C1C(N)CC1N
InChIInChI=1S/C15H27N5/c1-4-6-7-11(5-2)8-10(3)19-15(18)20-14-12(16)9-13(14)17/h4-7,10,12-14H,1,8-9,16-17H2,2-3H3,(H3,18,19,20)/b7-6-,11-5+
InChIKeyNOFGQNQRJIOEOB-TUKAJDRUSA-N
XLogP0.78
TPSA102.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4Z,5Z)-4-ethylidene-2-methylocta-5,7-dienal
CID 143072769
(2R,4Z,5Z)-2-amino-4-ethylideneocta-5,7-dienoic acid
CID 146649344
ethane;(3Z,5Z)-5-ethylhepta-1,3,5-triene
CID 145142585
(3Z,5Z)-5-ethylhepta-1,3,5-triene;methane
CID 143680457
3-ethylidenehepta-4,6-dienoic acid
CID 90984138
(3Z,5Z)-5-ethylhepta-1,3,5-triene;2-methylbuta-1,3-diene
CID 162361818
ethane;(4Z,5Z)-4-ethylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-5,7-dienoic acid
CID 143072662
2-(7-bicyclo[4.1.0]heptanyl)-1-propan-2-ylguanidine
CID 131181910
(2E,4E,5Z)-4-ethylideneocta-2,5,7-trienamide
CID 118357992
2-cyclohexyl-1-(5-methylhexan-2-yl)guanidine
CID 63925710
(2E,3Z)-2-ethylidene-N-methyl-N-(3-methylbut-1-en-2-yl)hexa-3,5-dien-1-amine
CID 138539271
ethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid
CID 143265968

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diaminocyclobutyl)-1-[(4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]guanidine?
The IUPAC name of 2-(2,4-diaminocyclobutyl)-1-[(4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]guanidine (CID 163812149) is 2-(2,4-diaminocyclobutyl)-1-[(4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]guanidine.
What is the SMILES notation for 2-(2,4-diaminocyclobutyl)-1-[(4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]guanidine?
The canonical SMILES for 2-(2,4-diaminocyclobutyl)-1-[(4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]guanidine is C=C/C=C\C(=C/C)CC(C)N/C(N)=N/C1C(N)CC1N.
What is the InChIKey of 2-(2,4-diaminocyclobutyl)-1-[(4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]guanidine?
The InChIKey is NOFGQNQRJIOEOB-TUKAJDRUSA-N. The full InChI is InChI=1S/C15H27N5/c1-4-6-7-11(5-2)8-10(3)19-15(18)20-14-12(16)9-13(14)17/h4-7,10,12-14H,1,8-9,16-17H2,2-3H3,(H3,18,19,20)/b7-6-,11-5+.
What are the key properties of 2-(2,4-diaminocyclobutyl)-1-[(4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]guanidine?
2-(2,4-diaminocyclobutyl)-1-[(4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]guanidine has a molecular weight of 277.42 g/mol, XLogP of 0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diaminocyclobutyl)-1-[(4Z,5Z)-4-ethylideneocta-5,7-dien-2-yl]guanidine is sourced from PubChem (CID 163812149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).