1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

C16H36N4O — CID 111401641

IUPAC1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCC(C)(C)CN(C)C
InChIInChI=1S/C16H36N4O/c1-14(2)11-21-10-8-9-18-15(17-5)19-12-16(3,4)13-20(6)7/h14H,8-13H2,1-7H3,(H2,17,18,19)
InChIKeyDVKRWKDKBLEQAW-UHFFFAOYSA-N
MW300.49 g/mol
LogP1.80
Rot. Bonds10

About 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111401641) has the molecular formula C16H36N4O and a molecular weight of 300.49 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111401641
Molecular FormulaC16H36N4O
Molecular Weight300.49 g/mol
Exact Mass300.29
IUPAC Name1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCC(C)(C)CN(C)C
InChIInChI=1S/C16H36N4O/c1-14(2)11-21-10-8-9-18-15(17-5)19-12-16(3,4)13-20(6)7/h14H,8-13H2,1-7H3,(H2,17,18,19)
InChIKeyDVKRWKDKBLEQAW-UHFFFAOYSA-N
XLogP1.80
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(dimethylamino)-2,2-dimethylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224966
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111634883
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978250
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691207
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
CID 111225563
1-(2-cyclopropylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111604861
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401861
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111320123
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111692531
N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111401212
1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111161882
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111605965

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111401641) is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is C/N=C(\NCCCOCC(C)C)NCC(C)(C)CN(C)C.
What is the InChIKey of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is DVKRWKDKBLEQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4O/c1-14(2)11-21-10-8-9-18-15(17-5)19-12-16(3,4)13-20(6)7/h14H,8-13H2,1-7H3,(H2,17,18,19).
What are the key properties of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 300.49 g/mol, XLogP of 1.80, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111401641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).