2-[6-[butyl(propyl)amino]-5-(methylamino)hept-6-enyl]guanidine

C16H35N5 — CID 143670649

IUPAC2-[6-[butyl(propyl)amino]-5-(methylamino)hept-6-enyl]guanidine
SMILESC=C(C(CCCCN=C(N)N)NC)N(CCC)CCCC
InChIInChI=1S/C16H35N5/c1-5-7-13-21(12-6-2)14(3)15(19-4)10-8-9-11-20-16(17)18/h15,19H,3,5-13H2,1-2,4H3,(H4,17,18,20)
InChIKeyNHYGUJXRTWMYLC-UHFFFAOYSA-N
MW297.49 g/mol
LogP2.04
Rot. Bonds13

About 2-[6-[butyl(propyl)amino]-5-(methylamino)hept-6-enyl]guanidine

2-[6-[butyl(propyl)amino]-5-(methylamino)hept-6-enyl]guanidine (PubChem CID 143670649) has the molecular formula C16H35N5 and a molecular weight of 297.49 g/mol. Its IUPAC name is 2-[6-[butyl(propyl)amino]-5-(methylamino)hept-6-enyl]guanidine.

Molecular Properties

Compound Name2-[6-[butyl(propyl)amino]-5-(methylamino)hept-6-enyl]guanidine
PubChem CID143670649
Molecular FormulaC16H35N5
Molecular Weight297.49 g/mol
Exact Mass297.29
IUPAC Name2-[6-[butyl(propyl)amino]-5-(methylamino)hept-6-enyl]guanidine
SMILESC=C(C(CCCCN=C(N)N)NC)N(CCC)CCCC
InChIInChI=1S/C16H35N5/c1-5-7-13-21(12-6-2)14(3)15(19-4)10-8-9-11-20-16(17)18/h15,19H,3,5-13H2,1-2,4H3,(H4,17,18,20)
InChIKeyNHYGUJXRTWMYLC-UHFFFAOYSA-N
XLogP2.04
TPSA79.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[16-(methylamino)-17-oxooctadecyl]guanidine
CID 149014155
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
2-[(5S)-5-butyldodecyl]guanidine
CID 155411805
N,2-dimethyloct-1-en-3-amine;ethane
CID 143152284
2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
ethane;2-[4-(methylamino)-5-oxohexyl]guanidine
CID 145328889
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
2-(4-butyloctyl)guanidine
CID 167172231
(2S)-5-(diaminomethylideneamino)-2-[[2-[propyl-[2-(sulfanylamino)acetyl]amino]acetyl]amino]pentanoic acid
CID 88987231
2-[(4R)-4-(methylamino)hexyl]guanidine
CID 134462565
N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide
CID 147790356

Frequently Asked Questions

What is the IUPAC name of 2-[6-[butyl(propyl)amino]-5-(methylamino)hept-6-enyl]guanidine?
The IUPAC name of 2-[6-[butyl(propyl)amino]-5-(methylamino)hept-6-enyl]guanidine (CID 143670649) is 2-[6-[butyl(propyl)amino]-5-(methylamino)hept-6-enyl]guanidine.
What is the SMILES notation for 2-[6-[butyl(propyl)amino]-5-(methylamino)hept-6-enyl]guanidine?
The canonical SMILES for 2-[6-[butyl(propyl)amino]-5-(methylamino)hept-6-enyl]guanidine is C=C(C(CCCCN=C(N)N)NC)N(CCC)CCCC.
What is the InChIKey of 2-[6-[butyl(propyl)amino]-5-(methylamino)hept-6-enyl]guanidine?
The InChIKey is NHYGUJXRTWMYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5/c1-5-7-13-21(12-6-2)14(3)15(19-4)10-8-9-11-20-16(17)18/h15,19H,3,5-13H2,1-2,4H3,(H4,17,18,20).
What are the key properties of 2-[6-[butyl(propyl)amino]-5-(methylamino)hept-6-enyl]guanidine?
2-[6-[butyl(propyl)amino]-5-(methylamino)hept-6-enyl]guanidine has a molecular weight of 297.49 g/mol, XLogP of 2.04, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[butyl(propyl)amino]-5-(methylamino)hept-6-enyl]guanidine is sourced from PubChem (CID 143670649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).