1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylpropyl)guanidine

C16H35N5 — CID 111179126

IUPAC1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(C)C)NCCCN1CCCN(C)CC1
InChIInChI=1S/C16H35N5/c1-5-17-16(19-14-15(2)3)18-8-6-10-21-11-7-9-20(4)12-13-21/h15H,5-14H2,1-4H3,(H2,17,18,19)
InChIKeyIKFSMJFAQJNINU-UHFFFAOYSA-N
MW297.49 g/mol
LogP1.23
Rot. Bonds7

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

1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylpropyl)guanidine (PubChem CID 111179126) has the molecular formula C16H35N5 and a molecular weight of 297.49 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylpropyl)guanidine
PubChem CID111179126
Molecular FormulaC16H35N5
Molecular Weight297.49 g/mol
Exact Mass297.29
IUPAC Name1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(C)C)NCCCN1CCCN(C)CC1
InChIInChI=1S/C16H35N5/c1-5-17-16(19-14-15(2)3)18-8-6-10-21-11-7-9-20(4)12-13-21/h15H,5-14H2,1-4H3,(H2,17,18,19)
InChIKeyIKFSMJFAQJNINU-UHFFFAOYSA-N
XLogP1.23
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 51.23
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-ethyl-2-(2-ethylbutyl)-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111891726
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931992
1-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111129108
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111702553
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111233106
1-ethyl-3-(3-methylbutan-2-yl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111001500
1-butyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111152014
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315525
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360982
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 109475557
1-butan-2-yl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 110944473

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylpropyl)guanidine (CID 111179126) is 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylpropyl)guanidine is CCN/C(=N\CC(C)C)NCCCN1CCCN(C)CC1.
What is the InChIKey of 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylpropyl)guanidine?
The InChIKey is IKFSMJFAQJNINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5/c1-5-17-16(19-14-15(2)3)18-8-6-10-21-11-7-9-20(4)12-13-21/h15H,5-14H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylpropyl)guanidine?
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylpropyl)guanidine has a molecular weight of 297.49 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 111179126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).