1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine

C22H36N4O4 — CID 111348280

IUPAC1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCCCN1CCCCCC1=O
InChIInChI=1S/C22H36N4O4/c1-5-23-22(24-13-9-15-26-14-8-6-7-10-19(26)27)25-16-17-11-12-18(28-2)21(30-4)20(17)29-3/h11-12H,5-10,13-16H2,1-4H3,(H2,23,24,25)
InChIKeyBNCZVIBZSWEGQO-UHFFFAOYSA-N
MW420.55 g/mol
LogP2.56
Rot. Bonds10

About 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine (PubChem CID 111348280) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
PubChem CID111348280
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Name1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCCCN1CCCCCC1=O
InChIInChI=1S/C22H36N4O4/c1-5-23-22(24-13-9-15-26-14-8-6-7-10-19(26)27)25-16-17-11-12-18(28-2)21(30-4)20(17)29-3/h11-12H,5-10,13-16H2,1-4H3,(H2,23,24,25)
InChIKeyBNCZVIBZSWEGQO-UHFFFAOYSA-N
XLogP2.56
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.56
H-Bond Donors ≤ 52
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

2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147758
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111218143
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348141
2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111835163
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147883
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347626
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146435
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111785488
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347968
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147181
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110971584
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348238

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine (CID 111348280) is 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCCCN1CCCCCC1=O.
What is the InChIKey of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The InChIKey is BNCZVIBZSWEGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O4/c1-5-23-22(24-13-9-15-26-14-8-6-7-10-19(26)27)25-16-17-11-12-18(28-2)21(30-4)20(17)29-3/h11-12H,5-10,13-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine has a molecular weight of 420.55 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111348280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).