2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(5-methylhexan-2-yl)guanidine

C18H39N5 — CID 111203186

IUPAC2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(5-methylhexan-2-yl)guanidine
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NC(C)CCC(C)C
InChIInChI=1S/C18H39N5/c1-16(2)8-9-17(3)21-18(19-4)20-10-6-12-23-13-7-11-22(5)14-15-23/h16-17H,6-15H2,1-5H3,(H2,19,20,21)
InChIKeyZBMFWCDHOXJWOB-UHFFFAOYSA-N
MW325.55 g/mol
LogP2.00
Rot. Bonds8

About 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(5-methylhexan-2-yl)guanidine

2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(5-methylhexan-2-yl)guanidine (PubChem CID 111203186) has the molecular formula C18H39N5 and a molecular weight of 325.55 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(5-methylhexan-2-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(5-methylhexan-2-yl)guanidine
PubChem CID111203186
Molecular FormulaC18H39N5
Molecular Weight325.55 g/mol
Exact Mass325.32
IUPAC Name2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(5-methylhexan-2-yl)guanidine
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NC(C)CCC(C)C
InChIInChI=1S/C18H39N5/c1-16(2)8-9-17(3)21-18(19-4)20-10-6-12-23-13-7-11-22(5)14-15-23/h16-17H,6-15H2,1-5H3,(H2,19,20,21)
InChIKeyZBMFWCDHOXJWOB-UHFFFAOYSA-N
XLogP2.00
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.55
LogP ≤ 52.00
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

2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204601
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203828
2-methyl-1-(5-methylhexan-2-yl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111204089
1-butyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111152014
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110948836
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine
CID 111130294
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(5-methylhexan-2-yl)guanidine
CID 111204092
2-methyl-1-(5-methylhexyl)-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111579931
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111234702
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109482393
1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111128131
1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 110957964

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(5-methylhexan-2-yl)guanidine?
The IUPAC name of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(5-methylhexan-2-yl)guanidine (CID 111203186) is 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(5-methylhexan-2-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(5-methylhexan-2-yl)guanidine?
The canonical SMILES for 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(5-methylhexan-2-yl)guanidine is C/N=C(/NCCCN1CCCN(C)CC1)NC(C)CCC(C)C.
What is the InChIKey of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(5-methylhexan-2-yl)guanidine?
The InChIKey is ZBMFWCDHOXJWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5/c1-16(2)8-9-17(3)21-18(19-4)20-10-6-12-23-13-7-11-22(5)14-15-23/h16-17H,6-15H2,1-5H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(5-methylhexan-2-yl)guanidine?
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(5-methylhexan-2-yl)guanidine has a molecular weight of 325.55 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(5-methylhexan-2-yl)guanidine is sourced from PubChem (CID 111203186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).