1-(3-butoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine

C16H33N3O — CID 111763911

IUPAC1-(3-butoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine
SMILESCCCCOCCCN/C(=N\C)NCC1(C)CCCC1
InChIInChI=1S/C16H33N3O/c1-4-5-12-20-13-8-11-18-15(17-3)19-14-16(2)9-6-7-10-16/h4-14H2,1-3H3,(H2,17,18,19)
InChIKeyQFPOVYDQWISDBB-UHFFFAOYSA-N
MW283.46 g/mol
LogP2.94
Rot. Bonds9

About 1-(3-butoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine

1-(3-butoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine (PubChem CID 111763911) has the molecular formula C16H33N3O and a molecular weight of 283.46 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine
PubChem CID111763911
Molecular FormulaC16H33N3O
Molecular Weight283.46 g/mol
Exact Mass283.26
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine
SMILESCCCCOCCCN/C(=N\C)NCC1(C)CCCC1
InChIInChI=1S/C16H33N3O/c1-4-5-12-20-13-8-11-18-15(17-3)19-14-16(2)9-6-7-10-16/h4-14H2,1-3H3,(H2,17,18,19)
InChIKeyQFPOVYDQWISDBB-UHFFFAOYSA-N
XLogP2.94
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
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-methoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
CID 111759040
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303
1-(3-ethoxypropyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469390
1-(3-butoxypropyl)-2,3-dimethylguanidine
CID 110914191
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine
CID 111757094
1-(3-butoxypropyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513175
1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111238925
1-(3-butoxypropyl)-2-methyl-3-prop-2-ynylguanidine
CID 111239541
1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109470050
1-(3-butoxypropyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111239728

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine (CID 111763911) is 1-(3-butoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine is CCCCOCCCN/C(=N\C)NCC1(C)CCCC1.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine?
The InChIKey is QFPOVYDQWISDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O/c1-4-5-12-20-13-8-11-18-15(17-3)19-14-16(2)9-6-7-10-16/h4-14H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine?
1-(3-butoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine has a molecular weight of 283.46 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine is sourced from PubChem (CID 111763911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).