1-[2-(dimethylamino)-4-methylpentyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine

C17H39N5O — CID 111653392

IUPAC1-[2-(dimethylamino)-4-methylpentyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C)CCCOC)NCC(CC(C)C)N(C)C
InChIInChI=1S/C17H39N5O/c1-15(2)13-16(21(4)5)14-20-17(18-3)19-9-11-22(6)10-8-12-23-7/h15-16H,8-14H2,1-7H3,(H2,18,19,20)
InChIKeyOJOUUCBJECZDFM-UHFFFAOYSA-N
MW329.53 g/mol
LogP1.10
Rot. Bonds12

About 1-[2-(dimethylamino)-4-methylpentyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine

1-[2-(dimethylamino)-4-methylpentyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine (PubChem CID 111653392) has the molecular formula C17H39N5O and a molecular weight of 329.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-4-methylpentyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-4-methylpentyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
PubChem CID111653392
Molecular FormulaC17H39N5O
Molecular Weight329.53 g/mol
Exact Mass329.32
IUPAC Name1-[2-(dimethylamino)-4-methylpentyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C)CCCOC)NCC(CC(C)C)N(C)C
InChIInChI=1S/C17H39N5O/c1-15(2)13-16(21(4)5)14-20-17(18-3)19-9-11-22(6)10-8-12-23-7/h15-16H,8-14H2,1-7H3,(H2,18,19,20)
InChIKeyOJOUUCBJECZDFM-UHFFFAOYSA-N
XLogP1.10
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 51.10
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-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650910
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
CID 111650745
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111652348
1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111652260
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652347
1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110979323
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-pentylguanidine
CID 111652298
1-[2-(dimethylamino)-4-methylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945059
1-[2-(diethylamino)-4-methylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976594
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974894
1-(2-methoxy-2-phenylethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650318
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943140

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-4-methylpentyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-4-methylpentyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine (CID 111653392) is 1-[2-(dimethylamino)-4-methylpentyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-4-methylpentyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-4-methylpentyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine is C/N=C(\NCCN(C)CCCOC)NCC(CC(C)C)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-4-methylpentyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine?
The InChIKey is OJOUUCBJECZDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H39N5O/c1-15(2)13-16(21(4)5)14-20-17(18-3)19-9-11-22(6)10-8-12-23-7/h15-16H,8-14H2,1-7H3,(H2,18,19,20).
What are the key properties of 1-[2-(dimethylamino)-4-methylpentyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine?
1-[2-(dimethylamino)-4-methylpentyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine has a molecular weight of 329.53 g/mol, XLogP of 1.10, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-4-methylpentyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine is sourced from PubChem (CID 111653392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).