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

C18H31N5 — CID 111136045

IUPAC2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine
SMILESC/N=C(\NCCc1ccccc1)NCCN1CCCN(C)CC1
InChIInChI=1S/C18H31N5/c1-19-18(20-10-9-17-7-4-3-5-8-17)21-11-14-23-13-6-12-22(2)15-16-23/h3-5,7-8H,6,9-16H2,1-2H3,(H2,19,20,21)
InChIKeyGMCZOPXKTWNUTH-UHFFFAOYSA-N
MW317.48 g/mol
LogP1.03
Rot. Bonds6

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

2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine (PubChem CID 111136045) has the molecular formula C18H31N5 and a molecular weight of 317.48 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine
PubChem CID111136045
Molecular FormulaC18H31N5
Molecular Weight317.48 g/mol
Exact Mass317.26
IUPAC Name2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine
SMILESC/N=C(\NCCc1ccccc1)NCCN1CCCN(C)CC1
InChIInChI=1S/C18H31N5/c1-19-18(20-10-9-17-7-4-3-5-8-17)21-11-14-23-13-6-12-22(2)15-16-23/h3-5,7-8H,6,9-16H2,1-2H3,(H2,19,20,21)
InChIKeyGMCZOPXKTWNUTH-UHFFFAOYSA-N
XLogP1.03
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111358620
1-(3,3-diphenylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111233587
2-methyl-1-(2-morpholin-4-ylethyl)-3-(2-phenylethyl)guanidine
CID 111022923
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136347
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111380867
2-methyl-1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198739
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111649262
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111361922
1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 109389699
1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 110952590
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111183695
1-(3-indol-1-ylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111341971

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine (CID 111136045) is 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine is C/N=C(\NCCc1ccccc1)NCCN1CCCN(C)CC1.
What is the InChIKey of 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine?
The InChIKey is GMCZOPXKTWNUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5/c1-19-18(20-10-9-17-7-4-3-5-8-17)21-11-14-23-13-6-12-22(2)15-16-23/h3-5,7-8H,6,9-16H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine?
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine has a molecular weight of 317.48 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-(2-phenylethyl)guanidine is sourced from PubChem (CID 111136045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).