2-[3-[bis(cyclohexylamino)methylideneamino]propyl]-1,3-dicyclohexylguanidine

C29H54N6 — CID 20762626

IUPAC2-[3-[bis(cyclohexylamino)methylideneamino]propyl]-1,3-dicyclohexylguanidine
SMILESC1CCC(NC(=NCCCN=C(NC2CCCCC2)NC2CCCCC2)NC2CCCCC2)CC1
InChIInChI=1S/C29H54N6/c1-5-14-24(15-6-1)32-28(33-25-16-7-2-8-17-25)30-22-13-23-31-29(34-26-18-9-3-10-19-26)35-27-20-11-4-12-21-27/h24-27H,1-23H2,(H2,30,32,33)(H2,31,34,35)
InChIKeyDMCMZYNJCPSGKG-UHFFFAOYSA-N
MW486.79 g/mol
LogP5.78
Rot. Bonds8

About 2-[3-[bis(cyclohexylamino)methylideneamino]propyl]-1,3-dicyclohexylguanidine

2-[3-[bis(cyclohexylamino)methylideneamino]propyl]-1,3-dicyclohexylguanidine (PubChem CID 20762626) has the molecular formula C29H54N6 and a molecular weight of 486.79 g/mol. Its IUPAC name is 2-[3-[bis(cyclohexylamino)methylideneamino]propyl]-1,3-dicyclohexylguanidine.

Molecular Properties

Compound Name2-[3-[bis(cyclohexylamino)methylideneamino]propyl]-1,3-dicyclohexylguanidine
PubChem CID20762626
Molecular FormulaC29H54N6
Molecular Weight486.79 g/mol
Exact Mass486.44
IUPAC Name2-[3-[bis(cyclohexylamino)methylideneamino]propyl]-1,3-dicyclohexylguanidine
SMILESC1CCC(NC(=NCCCN=C(NC2CCCCC2)NC2CCCCC2)NC2CCCCC2)CC1
InChIInChI=1S/C29H54N6/c1-5-14-24(15-6-1)32-28(33-25-16-7-2-8-17-25)30-22-13-23-31-29(34-26-18-9-3-10-19-26)35-27-20-11-4-12-21-27/h24-27H,1-23H2,(H2,30,32,33)(H2,31,34,35)
InChIKeyDMCMZYNJCPSGKG-UHFFFAOYSA-N
XLogP5.78
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.79
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-(2-hydroxyethyl)guanidine
CID 122691164
1,3-dicyclohexyl-2-octylguanidine;hydrochloride
CID 14771737
1,3-dicyclohexyl-2-[2-(cyclohexylamino)ethyl]guanidine
CID 129246032
1-amino-3-cyclohexyl-2-(3-methylsulfanylpropyl)guanidine
CID 104886471
1,3-dicyclohexyl-2-[6-[6-[(N,N'-dicyclohexylcarbamimidoyl)amino]hexylamino]hexyl]guanidine
CID 176523791
1,3-dicyclohexyl-2-[6-(prop-1-en-2-yloxymethoxy)hexyl]guanidine
CID 22974457
butan-1-amine;2-butyl-1,3-dicyclohexylguanidine;N,N'-dicyclohexylmethanediimine
CID 169432043
1,3-dicyclohexyl-2-(2-hydroxypropyl)guanidine
CID 118456420
1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 110957459
2-butyl-1-cyclohexyl-3-[3-(3,4-dimethylpentan-2-yl)cyclohexyl]guanidine
CID 123256377
1-cyclopentyl-2-(3-cyclopropylpropyl)-3-ethylguanidine;hydroiodide
CID 111790884

Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(cyclohexylamino)methylideneamino]propyl]-1,3-dicyclohexylguanidine?
The IUPAC name of 2-[3-[bis(cyclohexylamino)methylideneamino]propyl]-1,3-dicyclohexylguanidine (CID 20762626) is 2-[3-[bis(cyclohexylamino)methylideneamino]propyl]-1,3-dicyclohexylguanidine.
What is the SMILES notation for 2-[3-[bis(cyclohexylamino)methylideneamino]propyl]-1,3-dicyclohexylguanidine?
The canonical SMILES for 2-[3-[bis(cyclohexylamino)methylideneamino]propyl]-1,3-dicyclohexylguanidine is C1CCC(NC(=NCCCN=C(NC2CCCCC2)NC2CCCCC2)NC2CCCCC2)CC1.
What is the InChIKey of 2-[3-[bis(cyclohexylamino)methylideneamino]propyl]-1,3-dicyclohexylguanidine?
The InChIKey is DMCMZYNJCPSGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N6/c1-5-14-24(15-6-1)32-28(33-25-16-7-2-8-17-25)30-22-13-23-31-29(34-26-18-9-3-10-19-26)35-27-20-11-4-12-21-27/h24-27H,1-23H2,(H2,30,32,33)(H2,31,34,35).
What are the key properties of 2-[3-[bis(cyclohexylamino)methylideneamino]propyl]-1,3-dicyclohexylguanidine?
2-[3-[bis(cyclohexylamino)methylideneamino]propyl]-1,3-dicyclohexylguanidine has a molecular weight of 486.79 g/mol, XLogP of 5.78, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(cyclohexylamino)methylideneamino]propyl]-1,3-dicyclohexylguanidine is sourced from PubChem (CID 20762626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).