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

C17H35N5 — CID 110957964

IUPAC1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCCN(C)CC1)NC1CCCCC1
InChIInChI=1S/C17H35N5/c1-18-17(20-16-8-4-3-5-9-16)19-10-6-12-22-13-7-11-21(2)14-15-22/h16H,3-15H2,1-2H3,(H2,18,19,20)
InChIKeyQBPBPBZKJHWDLQ-UHFFFAOYSA-N
MW309.50 g/mol
LogP1.51
Rot. Bonds5

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

1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (PubChem CID 110957964) has the molecular formula C17H35N5 and a molecular weight of 309.50 g/mol. Its IUPAC name is 1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
PubChem CID110957964
Molecular FormulaC17H35N5
Molecular Weight309.50 g/mol
Exact Mass309.29
IUPAC Name1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCCN(C)CC1)NC1CCCCC1
InChIInChI=1S/C17H35N5/c1-18-17(20-16-8-4-3-5-9-16)19-10-6-12-22-13-7-11-21(2)14-15-22/h16H,3-15H2,1-2H3,(H2,18,19,20)
InChIKeyQBPBPBZKJHWDLQ-UHFFFAOYSA-N
XLogP1.51
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 51.51
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-(1-propylpiperidin-4-yl)guanidine
CID 111018287
1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110957463
1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine
CID 110990169
1-butyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111152014
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316600
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine
CID 111130294
1-(3-cyclohexylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111947361
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 109387860
1-cyclohexyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea
CID 9097915
1-(1-cyclopropylpyrrolidin-3-yl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 119150073
1-(3-butoxypropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111238754
1-cyclohexyl-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 110957287

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (CID 110957964) is 1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is C/N=C(\NCCCN1CCCN(C)CC1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The InChIKey is QBPBPBZKJHWDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5/c1-18-17(20-16-8-4-3-5-9-16)19-10-6-12-22-13-7-11-21(2)14-15-22/h16H,3-15H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine has a molecular weight of 309.50 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 110957964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).