1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine

C20H32N4O2 — CID 111218143

IUPAC1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC)NCCCN1CCCCCC1=O
InChIInChI=1S/C20H32N4O2/c1-3-21-20(23-16-17-10-6-7-11-18(17)26-2)22-13-9-15-24-14-8-4-5-12-19(24)25/h6-7,10-11H,3-5,8-9,12-16H2,1-2H3,(H2,21,22,23)
InChIKeyJWNVBQSYOBQFAM-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.54
Rot. Bonds8

About 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine (PubChem CID 111218143) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
PubChem CID111218143
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC)NCCCN1CCCCCC1=O
InChIInChI=1S/C20H32N4O2/c1-3-21-20(23-16-17-10-6-7-11-18(17)26-2)22-13-9-15-24-14-8-4-5-12-19(24)25/h6-7,10-11H,3-5,8-9,12-16H2,1-2H3,(H2,21,22,23)
InChIKeyJWNVBQSYOBQFAM-UHFFFAOYSA-N
XLogP2.54
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.54
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-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111348280
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147758
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111577072
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111147838
2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111835163
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347597
1-ethyl-2-[(2-nitrophenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347937
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147007
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111785488
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348141
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347626
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147883

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine (CID 111218143) is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine is CCN/C(=N\Cc1ccccc1OC)NCCCN1CCCCCC1=O.
What is the InChIKey of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The InChIKey is JWNVBQSYOBQFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-3-21-20(23-16-17-10-6-7-11-18(17)26-2)22-13-9-15-24-14-8-4-5-12-19(24)25/h6-7,10-11H,3-5,8-9,12-16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine has a molecular weight of 360.50 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111218143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).