1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine

C22H39N5O2 — CID 111240991

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCCN(C)CC1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H39N5O2/c1-23-22(24-11-6-13-27-14-7-12-25(2)16-17-27)26(3)15-10-19-8-9-20(28-4)21(18-19)29-5/h8-9,18H,6-7,10-17H2,1-5H3,(H,23,24)
InChIKeyPVTJMURULAIYIT-UHFFFAOYSA-N
MW405.59 g/mol
LogP1.78
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (PubChem CID 111240991) has the molecular formula C22H39N5O2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
PubChem CID111240991
Molecular FormulaC22H39N5O2
Molecular Weight405.59 g/mol
Exact Mass405.31
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCCN(C)CC1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H39N5O2/c1-23-22(24-11-6-13-27-14-7-12-25(2)16-17-27)26(3)15-10-19-8-9-20(28-4)21(18-19)29-5/h8-9,18H,6-7,10-17H2,1-5H3,(H,23,24)
InChIKeyPVTJMURULAIYIT-UHFFFAOYSA-N
XLogP1.78
TPSA52.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111241689
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-pentylguanidine
CID 111241177
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111241814
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111241306
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide
CID 111241340
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111213956
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111292798
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine
CID 111241269
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111160290
1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299583
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111071061
N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 92675634

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (CID 111240991) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is C/N=C(/NCCCN1CCCN(C)CC1)N(C)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The InChIKey is PVTJMURULAIYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2/c1-23-22(24-11-6-13-27-14-7-12-25(2)16-17-27)26(3)15-10-19-8-9-20(28-4)21(18-19)29-5/h8-9,18H,6-7,10-17H2,1-5H3,(H,23,24).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine has a molecular weight of 405.59 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111240991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).