3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine

C13H28N4O — CID 104885541

IUPAC3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine
SMILESCOCCC/N=C(\NN)N(C)CC1CCCCC1
InChIInChI=1S/C13H28N4O/c1-17(11-12-7-4-3-5-8-12)13(16-14)15-9-6-10-18-2/h12H,3-11,14H2,1-2H3,(H,15,16)
InChIKeyKXCUGFFCPUEUQM-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.35
Rot. Bonds6

About 3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine

3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine (PubChem CID 104885541) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine.

Molecular Properties

Compound Name3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine
PubChem CID104885541
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC Name3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine
SMILESCOCCC/N=C(\NN)N(C)CC1CCCCC1
InChIInChI=1S/C13H28N4O/c1-17(11-12-7-4-3-5-8-12)13(16-14)15-9-6-10-18-2/h12H,3-11,14H2,1-2H3,(H,15,16)
InChIKeyKXCUGFFCPUEUQM-UHFFFAOYSA-N
XLogP1.35
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine
CID 104886221
3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 104886040
3-amino-2-(3-methoxypropyl)-1-methyl-1-(2-methylsulfanylethyl)guanidine
CID 104888242
3-amino-1-(cyclopentylmethyl)-2-cyclopropyl-1-methylguanidine
CID 104886066
3-amino-2-butyl-1-(3-methoxypropyl)-1-methylguanidine
CID 104885878
3-amino-2-cyclohexyl-1-(cyclopropylmethyl)-1-methylguanidine
CID 104884329
3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine
CID 104884958
3-amino-2-(3-methoxypropyl)-1-methyl-1-(thiolan-3-yl)guanidine
CID 104883662
3-amino-2-cyclopentyl-1-(3-methoxypropyl)-1-methylguanidine
CID 104885884
3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine
CID 116512961
3-amino-2-cyclohexyl-1-(2-methoxyethyl)-1-methylguanidine
CID 104885414
1-amino-3-(2-cyclobutylethyl)-2-(3-methoxypropyl)guanidine
CID 104888654

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine?
The IUPAC name of 3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine (CID 104885541) is 3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine.
What is the SMILES notation for 3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine?
The canonical SMILES for 3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine is COCCC/N=C(\NN)N(C)CC1CCCCC1.
What is the InChIKey of 3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine?
The InChIKey is KXCUGFFCPUEUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O/c1-17(11-12-7-4-3-5-8-12)13(16-14)15-9-6-10-18-2/h12H,3-11,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine?
3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine has a molecular weight of 256.39 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine is sourced from PubChem (CID 104885541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).