1-butyl-3,3-diethyl-1-methylguanidine;1-butyl-1,3,3-triethylguanidine

C21H48N6 — CID 175371086

IUPAC1-butyl-3,3-diethyl-1-methylguanidine;1-butyl-1,3,3-triethylguanidine
SMILES[H]/N=C(\N(C)CCCC)N(CC)CC.[H]/N=C(\N(CC)CC)N(CC)CCCC
InChIInChI=1S/C11H25N3.C10H23N3/c1-5-9-10-14(8-4)11(12)13(6-2)7-3;1-5-8-9-12(4)10(11)13(6-2)7-3/h12H,5-10H2,1-4H3;11H,5-9H2,1-4H3/b12-11+;11-10+
InChIKeyFMYNTSGGHOVXJP-CXJFYUDPSA-N
MW384.66 g/mol
LogP4.38
Rot. Bonds11

About 1-butyl-3,3-diethyl-1-methylguanidine;1-butyl-1,3,3-triethylguanidine

1-butyl-3,3-diethyl-1-methylguanidine;1-butyl-1,3,3-triethylguanidine (PubChem CID 175371086) has the molecular formula C21H48N6 and a molecular weight of 384.66 g/mol. Its IUPAC name is 1-butyl-3,3-diethyl-1-methylguanidine;1-butyl-1,3,3-triethylguanidine.

Molecular Properties

Compound Name1-butyl-3,3-diethyl-1-methylguanidine;1-butyl-1,3,3-triethylguanidine
PubChem CID175371086
Molecular FormulaC21H48N6
Molecular Weight384.66 g/mol
Exact Mass384.39
IUPAC Name1-butyl-3,3-diethyl-1-methylguanidine;1-butyl-1,3,3-triethylguanidine
SMILES[H]/N=C(\N(C)CCCC)N(CC)CC.[H]/N=C(\N(CC)CC)N(CC)CCCC
InChIInChI=1S/C11H25N3.C10H23N3/c1-5-9-10-14(8-4)11(12)13(6-2)7-3;1-5-8-9-12(4)10(11)13(6-2)7-3/h12H,5-10H2,1-4H3;11H,5-9H2,1-4H3/b12-11+;11-10+
InChIKeyFMYNTSGGHOVXJP-CXJFYUDPSA-N
XLogP4.38
TPSA60.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.66
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butyl-N-ethylhexanimidamide;propane
CID 155716636
N,N-dibutylbutanimidamide
CID 63175446
3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate
CID 149152534
N,N-dibutyl-2,2-dimethylpropanimidamide
CID 63175509
CID 22121637
CID 22121637
dibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate;diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate
CID 90091780
hexadecyl N,N-diethylcarbamimidothioate
CID 53437353
1-N,1-N'-dibutyl-1-N,1-N'-dimethylethene-1,1-diamine
CID 90395287
N-[2-(dimethylamino)ethyl]-N-propylpropanimidamide
CID 63177323
1-dodecyl-1-pentylguanidine
CID 88762865
1,1-didodecylguanidine
CID 23103902
N-methyl-N-propylpropanimidamide
CID 63176074

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,3-diethyl-1-methylguanidine;1-butyl-1,3,3-triethylguanidine?
The IUPAC name of 1-butyl-3,3-diethyl-1-methylguanidine;1-butyl-1,3,3-triethylguanidine (CID 175371086) is 1-butyl-3,3-diethyl-1-methylguanidine;1-butyl-1,3,3-triethylguanidine.
What is the SMILES notation for 1-butyl-3,3-diethyl-1-methylguanidine;1-butyl-1,3,3-triethylguanidine?
The canonical SMILES for 1-butyl-3,3-diethyl-1-methylguanidine;1-butyl-1,3,3-triethylguanidine is [H]/N=C(\N(C)CCCC)N(CC)CC.[H]/N=C(\N(CC)CC)N(CC)CCCC.
What is the InChIKey of 1-butyl-3,3-diethyl-1-methylguanidine;1-butyl-1,3,3-triethylguanidine?
The InChIKey is FMYNTSGGHOVXJP-CXJFYUDPSA-N. The full InChI is InChI=1S/C11H25N3.C10H23N3/c1-5-9-10-14(8-4)11(12)13(6-2)7-3;1-5-8-9-12(4)10(11)13(6-2)7-3/h12H,5-10H2,1-4H3;11H,5-9H2,1-4H3/b12-11+;11-10+.
What are the key properties of 1-butyl-3,3-diethyl-1-methylguanidine;1-butyl-1,3,3-triethylguanidine?
1-butyl-3,3-diethyl-1-methylguanidine;1-butyl-1,3,3-triethylguanidine has a molecular weight of 384.66 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,3-diethyl-1-methylguanidine;1-butyl-1,3,3-triethylguanidine is sourced from PubChem (CID 175371086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).