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

C19H39N5 — CID 111947361

IUPAC1-(3-cyclohexylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCCC1CCCCC1)NCCN1CCCN(C)CC1
InChIInChI=1S/C19H39N5/c1-20-19(21-11-6-10-18-8-4-3-5-9-18)22-12-15-24-14-7-13-23(2)16-17-24/h18H,3-17H2,1-2H3,(H2,20,21,22)
InChIKeyUPHNFTKJXTXPJK-UHFFFAOYSA-N
MW337.56 g/mol
LogP2.15
Rot. Bonds7

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

1-(3-cyclohexylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine (PubChem CID 111947361) has the molecular formula C19H39N5 and a molecular weight of 337.56 g/mol. Its IUPAC name is 1-(3-cyclohexylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3-cyclohexylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
PubChem CID111947361
Molecular FormulaC19H39N5
Molecular Weight337.56 g/mol
Exact Mass337.32
IUPAC Name1-(3-cyclohexylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCCC1CCCCC1)NCCN1CCCN(C)CC1
InChIInChI=1S/C19H39N5/c1-20-19(21-11-6-10-18-8-4-3-5-9-18)22-12-15-24-14-7-13-23(2)16-17-24/h18H,3-17H2,1-2H3,(H2,20,21,22)
InChIKeyUPHNFTKJXTXPJK-UHFFFAOYSA-N
XLogP2.15
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.56
LogP ≤ 52.15
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'}

Analyze 1-(3-cyclohexylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexylpropyl)-2-methylguanidine
CID 111947273
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111392917
1-(3-cyclohexylpropyl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111947622
1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 110957964
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 110976413
1-(3-ethoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111222136
1-(2-cyclopropylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111604792
1-(3-butoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111238908
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474063
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109482393
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-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628987

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The IUPAC name of 1-(3-cyclohexylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine (CID 111947361) is 1-(3-cyclohexylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-(3-cyclohexylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The canonical SMILES for 1-(3-cyclohexylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine is C/N=C(\NCCCC1CCCCC1)NCCN1CCCN(C)CC1.
What is the InChIKey of 1-(3-cyclohexylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The InChIKey is UPHNFTKJXTXPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5/c1-20-19(21-11-6-10-18-8-4-3-5-9-18)22-12-15-24-14-7-13-23(2)16-17-24/h18H,3-17H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(3-cyclohexylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
1-(3-cyclohexylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine has a molecular weight of 337.56 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine is sourced from PubChem (CID 111947361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).