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

C18H38N6 — CID 111316600

IUPAC2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCCN1CCCN(C)CC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C18H38N6/c1-16(2)24-11-6-17(7-12-24)21-18(19-3)20-8-13-23-10-5-9-22(4)14-15-23/h16-17H,5-15H2,1-4H3,(H2,19,20,21)
InChIKeyAELHXEOHMBLMDC-UHFFFAOYSA-N
MW338.54 g/mol
LogP0.66
Rot. Bonds5

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

2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111316600) has the molecular formula C18H38N6 and a molecular weight of 338.54 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111316600
Molecular FormulaC18H38N6
Molecular Weight338.54 g/mol
Exact Mass338.32
IUPAC Name2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCCN1CCCN(C)CC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C18H38N6/c1-16(2)24-11-6-17(7-12-24)21-18(19-3)20-8-13-23-10-5-9-22(4)14-15-23/h16-17H,5-15H2,1-4H3,(H2,19,20,21)
InChIKeyAELHXEOHMBLMDC-UHFFFAOYSA-N
XLogP0.66
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318315
1-(1-cyclopropylpyrrolidin-3-yl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 119150073
1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 110957964
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018287
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111318821
1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine
CID 110990169
2-methyl-1-(4-morpholin-4-ylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318144
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317344
2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319262
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318645
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316311

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111316600) is 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is C/N=C(\NCCN1CCCN(C)CC1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is AELHXEOHMBLMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N6/c1-16(2)24-11-6-17(7-12-24)21-18(19-3)20-8-13-23-10-5-9-22(4)14-15-23/h16-17H,5-15H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 338.54 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111316600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).