butan-1-amine;2-butyl-1,3-dicyclohexylguanidine;N,N'-dicyclohexylmethanediimine

C34H66N6 — CID 169432043

IUPACbutan-1-amine;2-butyl-1,3-dicyclohexylguanidine;N,N'-dicyclohexylmethanediimine
SMILESC(=NC1CCCCC1)=NC1CCCCC1.CCCCN.CCCCN=C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C17H33N3.C13H22N2.C4H11N/c1-2-3-14-18-17(19-15-10-6-4-7-11-15)20-16-12-8-5-9-13-16;1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-2-3-4-5/h15-16H,2-14H2,1H3,(H2,18,19,20);12-13H,1-10H2;2-5H2,1H3
InChIKeyZOYMDJARHXVCKZ-UHFFFAOYSA-N
MW558.94 g/mol
LogP8.56
Rot. Bonds9

About butan-1-amine;2-butyl-1,3-dicyclohexylguanidine;N,N'-dicyclohexylmethanediimine

butan-1-amine;2-butyl-1,3-dicyclohexylguanidine;N,N'-dicyclohexylmethanediimine (PubChem CID 169432043) has the molecular formula C34H66N6 and a molecular weight of 558.94 g/mol. Its IUPAC name is butan-1-amine;2-butyl-1,3-dicyclohexylguanidine;N,N'-dicyclohexylmethanediimine.

Molecular Properties

Compound Namebutan-1-amine;2-butyl-1,3-dicyclohexylguanidine;N,N'-dicyclohexylmethanediimine
PubChem CID169432043
Molecular FormulaC34H66N6
Molecular Weight558.94 g/mol
Exact Mass558.53
IUPAC Namebutan-1-amine;2-butyl-1,3-dicyclohexylguanidine;N,N'-dicyclohexylmethanediimine
SMILESC(=NC1CCCCC1)=NC1CCCCC1.CCCCN.CCCCN=C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C17H33N3.C13H22N2.C4H11N/c1-2-3-14-18-17(19-15-10-6-4-7-11-15)20-16-12-8-5-9-13-16;1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-2-3-4-5/h15-16H,2-14H2,1H3,(H2,18,19,20);12-13H,1-10H2;2-5H2,1H3
InChIKeyZOYMDJARHXVCKZ-UHFFFAOYSA-N
XLogP8.56
TPSA87.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.94
LogP ≤ 58.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1,3-dicyclohexyl-2-pentylguanidine
CID 118030780
1,3-dicyclohexyl-2-octylguanidine;hydrochloride
CID 14771737
2-[3-[bis(cyclohexylamino)methylideneamino]propyl]-1,3-dicyclohexylguanidine
CID 20762626
2-butyl-1-cyclohexyl-3-[3-(3,4-dimethylpentan-2-yl)cyclohexyl]guanidine
CID 123256377
2-butyl-1-cyclopentyl-3-(diaminomethylidene)guanidine;hydrochloride
CID 53307843
1-cyclohexyl-2-octylguanidine
CID 113337391
1,3-dicyclohexyl-2-(2-hydroxyethyl)guanidine
CID 122691164
1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 110957459
1-cyclopentyl-2-(3-cyclopropylpropyl)-3-ethylguanidine;hydroiodide
CID 111790884
1-amino-3-cyclohexyl-2-(3-methylsulfanylpropyl)guanidine
CID 104886471
1,3-dicyclohexyl-2-[2-(cyclohexylamino)ethyl]guanidine
CID 129246032
1,3-dicyclohexyl-2-[6-[6-[(N,N'-dicyclohexylcarbamimidoyl)amino]hexylamino]hexyl]guanidine
CID 176523791

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;2-butyl-1,3-dicyclohexylguanidine;N,N'-dicyclohexylmethanediimine?
The IUPAC name of butan-1-amine;2-butyl-1,3-dicyclohexylguanidine;N,N'-dicyclohexylmethanediimine (CID 169432043) is butan-1-amine;2-butyl-1,3-dicyclohexylguanidine;N,N'-dicyclohexylmethanediimine.
What is the SMILES notation for butan-1-amine;2-butyl-1,3-dicyclohexylguanidine;N,N'-dicyclohexylmethanediimine?
The canonical SMILES for butan-1-amine;2-butyl-1,3-dicyclohexylguanidine;N,N'-dicyclohexylmethanediimine is C(=NC1CCCCC1)=NC1CCCCC1.CCCCN.CCCCN=C(NC1CCCCC1)NC1CCCCC1.
What is the InChIKey of butan-1-amine;2-butyl-1,3-dicyclohexylguanidine;N,N'-dicyclohexylmethanediimine?
The InChIKey is ZOYMDJARHXVCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3.C13H22N2.C4H11N/c1-2-3-14-18-17(19-15-10-6-4-7-11-15)20-16-12-8-5-9-13-16;1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-2-3-4-5/h15-16H,2-14H2,1H3,(H2,18,19,20);12-13H,1-10H2;2-5H2,1H3.
What are the key properties of butan-1-amine;2-butyl-1,3-dicyclohexylguanidine;N,N'-dicyclohexylmethanediimine?
butan-1-amine;2-butyl-1,3-dicyclohexylguanidine;N,N'-dicyclohexylmethanediimine has a molecular weight of 558.94 g/mol, XLogP of 8.56, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;2-butyl-1,3-dicyclohexylguanidine;N,N'-dicyclohexylmethanediimine is sourced from PubChem (CID 169432043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).