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

C19H33N5 — CID 111243473

IUPAC2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NCc1ccc(C)cc1
InChIInChI=1S/C19H33N5/c1-17-6-8-18(9-7-17)16-22-19(20-2)21-10-4-12-24-13-5-11-23(3)14-15-24/h6-9H,4-5,10-16H2,1-3H3,(H2,20,21,22)
InChIKeyCYCCXDISCHMFRF-UHFFFAOYSA-N
MW331.51 g/mol
LogP1.69
Rot. Bonds6

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

2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(4-methylphenyl)methyl]guanidine (PubChem CID 111243473) has the molecular formula C19H33N5 and a molecular weight of 331.51 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(4-methylphenyl)methyl]guanidine
PubChem CID111243473
Molecular FormulaC19H33N5
Molecular Weight331.51 g/mol
Exact Mass331.27
IUPAC Name2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NCc1ccc(C)cc1
InChIInChI=1S/C19H33N5/c1-17-6-8-18(9-7-17)16-22-19(20-2)21-10-4-12-24-13-5-11-23(3)14-15-24/h6-9H,4-5,10-16H2,1-3H3,(H2,20,21,22)
InChIKeyCYCCXDISCHMFRF-UHFFFAOYSA-N
XLogP1.69
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 51.69
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-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111132274
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413047
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111649262
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899370
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111183695
1-butyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111152014
2-methyl-1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198739
1-(3-ethoxypropyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111222359
1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111324476
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine
CID 111130294
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111131824
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111197497

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(4-methylphenyl)methyl]guanidine (CID 111243473) is 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(4-methylphenyl)methyl]guanidine is C/N=C(/NCCCN1CCCN(C)CC1)NCc1ccc(C)cc1.
What is the InChIKey of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(4-methylphenyl)methyl]guanidine?
The InChIKey is CYCCXDISCHMFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5/c1-17-6-8-18(9-7-17)16-22-19(20-2)21-10-4-12-24-13-5-11-23(3)14-15-24/h6-9H,4-5,10-16H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(4-methylphenyl)methyl]guanidine?
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(4-methylphenyl)methyl]guanidine has a molecular weight of 331.51 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111243473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).