1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

C21H28N6O3 — CID 20690861

IUPAC1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
SMILESCOc1ccc(N/C(=N/C2CCCCN(CC(=O)N3CCCC3)C2=O)NC#N)cc1
InChIInChI=1S/C21H28N6O3/c1-30-17-9-7-16(8-10-17)24-21(23-15-22)25-18-6-2-3-13-27(20(18)29)14-19(28)26-11-4-5-12-26/h7-10,18H,2-6,11-14H2,1H3,(H2,23,24,25)
InChIKeyLCZABMKHDQWRJI-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.54
Rot. Bonds5

About 1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (PubChem CID 20690861) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.

Molecular Properties

Compound Name1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
PubChem CID20690861
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
SMILESCOc1ccc(N/C(=N/C2CCCCN(CC(=O)N3CCCC3)C2=O)NC#N)cc1
InChIInChI=1S/C21H28N6O3/c1-30-17-9-7-16(8-10-17)24-21(23-15-22)25-18-6-2-3-13-27(20(18)29)14-19(28)26-11-4-5-12-26/h7-10,18H,2-6,11-14H2,1H3,(H2,23,24,25)
InChIKeyLCZABMKHDQWRJI-UHFFFAOYSA-N
XLogP1.54
TPSA110.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyano-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 59969947
1-cyano-3-(4-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690858
3-methoxy-N-[N-(4-methoxyphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 20691018
1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690560
N-[N-(4-methoxyphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide
CID 20691285
N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]thiophene-3-carboxamide
CID 59970127
N-(4-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
CID 90993230
1-cyano-3-[2-(hydroxymethyl)-1H-indol-5-yl]-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690779
1-cyano-2-[(3S)-1-[2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine
CID 59969809
1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine
CID 20690888
1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690863
2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine
CID 154428196

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The IUPAC name of 1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (CID 20690861) is 1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.
What is the SMILES notation for 1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The canonical SMILES for 1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is COc1ccc(N/C(=N/C2CCCCN(CC(=O)N3CCCC3)C2=O)NC#N)cc1.
What is the InChIKey of 1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The InChIKey is LCZABMKHDQWRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-30-17-9-7-16(8-10-17)24-21(23-15-22)25-18-6-2-3-13-27(20(18)29)14-19(28)26-11-4-5-12-26/h7-10,18H,2-6,11-14H2,1H3,(H2,23,24,25).
What are the key properties of 1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine has a molecular weight of 412.49 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is sourced from PubChem (CID 20690861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).