1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine

C16H35N5O — CID 111829390

IUPAC1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCC1CN(C)CCN1C
InChIInChI=1S/C16H35N5O/c1-5-6-11-22-12-7-8-18-16(17-2)19-13-15-14-20(3)9-10-21(15)4/h15H,5-14H2,1-4H3,(H2,17,18,19)
InChIKeyADOWDIMNTLMMDJ-UHFFFAOYSA-N
MW313.49 g/mol
LogP0.60
Rot. Bonds9

About 1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine

1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine (PubChem CID 111829390) has the molecular formula C16H35N5O and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine
PubChem CID111829390
Molecular FormulaC16H35N5O
Molecular Weight313.49 g/mol
Exact Mass313.28
IUPAC Name1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCC1CN(C)CCN1C
InChIInChI=1S/C16H35N5O/c1-5-6-11-22-12-7-8-18-16(17-2)19-13-15-14-20(3)9-10-21(15)4/h15H,5-14H2,1-4H3,(H2,17,18,19)
InChIKeyADOWDIMNTLMMDJ-UHFFFAOYSA-N
XLogP0.60
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 50.60
H-Bond Donors ≤ 52
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-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111829389
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111832488
1-(3-butoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111239764
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111407009
1-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111160929
1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405980
1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111694142
1-(3-butoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111238908
1-(3-butoxypropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111238754
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine
CID 111386207
1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111694141
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine (CID 111829390) is 1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine is CCCCOCCCN/C(=N\C)NCC1CN(C)CCN1C.
What is the InChIKey of 1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine?
The InChIKey is ADOWDIMNTLMMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5O/c1-5-6-11-22-12-7-8-18-16(17-2)19-13-15-14-20(3)9-10-21(15)4/h15H,5-14H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine?
1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine has a molecular weight of 313.49 g/mol, XLogP of 0.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111829390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).