1-butyl-2,3-dicyclohexyl-1-methylguanidine

C18H35N3 — CID 58238472

IUPAC1-butyl-2,3-dicyclohexyl-1-methylguanidine
SMILESCCCCN(C)/C(=N\C1CCCCC1)NC1CCCCC1
InChIInChI=1S/C18H35N3/c1-3-4-15-21(2)18(19-16-11-7-5-8-12-16)20-17-13-9-6-10-14-17/h16-17H,3-15H2,1-2H3,(H,19,20)
InChIKeyLMNVQOAKGDJQPF-UHFFFAOYSA-N
MW293.50 g/mol
LogP4.33
Rot. Bonds5

About 1-butyl-2,3-dicyclohexyl-1-methylguanidine

1-butyl-2,3-dicyclohexyl-1-methylguanidine (PubChem CID 58238472) has the molecular formula C18H35N3 and a molecular weight of 293.50 g/mol. Its IUPAC name is 1-butyl-2,3-dicyclohexyl-1-methylguanidine.

Molecular Properties

Compound Name1-butyl-2,3-dicyclohexyl-1-methylguanidine
PubChem CID58238472
Molecular FormulaC18H35N3
Molecular Weight293.50 g/mol
Exact Mass293.28
IUPAC Name1-butyl-2,3-dicyclohexyl-1-methylguanidine
SMILESCCCCN(C)/C(=N\C1CCCCC1)NC1CCCCC1
InChIInChI=1S/C18H35N3/c1-3-4-15-21(2)18(19-16-11-7-5-8-12-16)20-17-13-9-6-10-14-17/h16-17H,3-15H2,1-2H3,(H,19,20)
InChIKeyLMNVQOAKGDJQPF-UHFFFAOYSA-N
XLogP4.33
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

n,n'-Dicyclohexylguanidine
CID 407725
Amines
CID 139106940
1,3-Dicyclohexyl-2-methylguanidine;hydrochloride
CID 14771735
1,3-Dicyclohexyl-2-octylguanidine;hydrochloride
CID 14771737
N,N''-Dicyclohexyl-N''''-cyclopropyl-guanidine
CID 44318068
N,N'-dicyclohexylpiperidine-1-carboximidamide
CID 10379543
1,2,3-Tricyclohexylguanidine
CID 316544
1,3-Dicyclohexyl-2-octylguanidine
CID 14771736
1-Cyano-2,3-dicyclohexylguanidine
CID 2825084
2,3-Dicyclohexyl-1,1-dimethylguanidine
CID 14423437
2-(N,N'-dicyclohexylcarbamimidoyl)-1,1,3,3-tetramethylguanidine
CID 15353749
N,N''-Dicyclohexyl-N''''-methyl-guanidine; hydrochloride
CID 14771734

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-dicyclohexyl-1-methylguanidine?
The IUPAC name of 1-butyl-2,3-dicyclohexyl-1-methylguanidine (CID 58238472) is 1-butyl-2,3-dicyclohexyl-1-methylguanidine.
What is the SMILES notation for 1-butyl-2,3-dicyclohexyl-1-methylguanidine?
The canonical SMILES for 1-butyl-2,3-dicyclohexyl-1-methylguanidine is CCCCN(C)/C(=N\C1CCCCC1)NC1CCCCC1.
What is the InChIKey of 1-butyl-2,3-dicyclohexyl-1-methylguanidine?
The InChIKey is LMNVQOAKGDJQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3/c1-3-4-15-21(2)18(19-16-11-7-5-8-12-16)20-17-13-9-6-10-14-17/h16-17H,3-15H2,1-2H3,(H,19,20).
What are the key properties of 1-butyl-2,3-dicyclohexyl-1-methylguanidine?
1-butyl-2,3-dicyclohexyl-1-methylguanidine has a molecular weight of 293.50 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-dicyclohexyl-1-methylguanidine is sourced from PubChem (CID 58238472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).