1-[2-(dimethylamino)-3-ethylpentyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide

C16H37IN4O — CID 111607866

IUPAC1-[2-(dimethylamino)-3-ethylpentyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)C(CN/C(=N/C)NCC(C)(C)OC)N(C)C.I
InChIInChI=1S/C16H36N4O.HI/c1-9-13(10-2)14(20(6)7)11-18-15(17-5)19-12-16(3,4)21-8;/h13-14H,9-12H2,1-8H3,(H2,17,18,19);1H
InChIKeyVALUKAJDWKIDQR-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.56
Rot. Bonds9

About 1-[2-(dimethylamino)-3-ethylpentyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide

1-[2-(dimethylamino)-3-ethylpentyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111607866) has the molecular formula C16H37IN4O and a molecular weight of 428.40 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-3-ethylpentyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-3-ethylpentyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111607866
Molecular FormulaC16H37IN4O
Molecular Weight428.40 g/mol
Exact Mass428.20
IUPAC Name1-[2-(dimethylamino)-3-ethylpentyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)C(CN/C(=N/C)NCC(C)(C)OC)N(C)C.I
InChIInChI=1S/C16H36N4O.HI/c1-9-13(10-2)14(20(6)7)11-18-15(17-5)19-12-16(3,4)21-8;/h13-14H,9-12H2,1-8H3,(H2,17,18,19);1H
InChIKeyVALUKAJDWKIDQR-UHFFFAOYSA-N
XLogP2.56
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethylbutyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111986944
1-(cyclopropylmethyl)-3-[2-(dimethylamino)-3-ethylpentyl]-2-methylguanidine
CID 111869570
1-[2-(dimethylamino)-3-ethylpentyl]-2,3-dimethylguanidine
CID 110927065
1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976604
1-[2-(dimethylamino)-2-phenylethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111606949
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111605188
1-[2-(dimethylamino)-3-ethylpentyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405358
1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139852
1-[2-(dimethylamino)-3-ethylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945531
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606966
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111605406
1-(2-methoxyethyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605777

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-3-ethylpentyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-3-ethylpentyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide (CID 111607866) is 1-[2-(dimethylamino)-3-ethylpentyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-3-ethylpentyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-3-ethylpentyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide is CCC(CC)C(CN/C(=N/C)NCC(C)(C)OC)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-3-ethylpentyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is VALUKAJDWKIDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4O.HI/c1-9-13(10-2)14(20(6)7)11-18-15(17-5)19-12-16(3,4)21-8;/h13-14H,9-12H2,1-8H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(dimethylamino)-3-ethylpentyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
1-[2-(dimethylamino)-3-ethylpentyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 428.40 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-3-ethylpentyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111607866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).