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

C22H30N6O3 — CID 20690858

IUPAC1-cyano-3-(4-methoxy-3-methylphenyl)-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)cc1C
InChIInChI=1S/C22H30N6O3/c1-16-13-17(8-9-19(16)31-2)25-22(24-15-23)26-18-7-3-4-12-28(21(18)30)14-20(29)27-10-5-6-11-27/h8-9,13,18H,3-7,10-12,14H2,1-2H3,(H2,24,25,26)
InChIKeyLQJIFOPRRGIKQU-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.85
Rot. Bonds5

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

1-cyano-3-(4-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (PubChem CID 20690858) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-cyano-3-(4-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.

Molecular Properties

Compound Name1-cyano-3-(4-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
PubChem CID20690858
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name1-cyano-3-(4-methoxy-3-methylphenyl)-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)cc1C
InChIInChI=1S/C22H30N6O3/c1-16-13-17(8-9-19(16)31-2)25-22(24-15-23)26-18-7-3-4-12-28(21(18)30)14-20(29)27-10-5-6-11-27/h8-9,13,18H,3-7,10-12,14H2,1-2H3,(H2,24,25,26)
InChIKeyLQJIFOPRRGIKQU-UHFFFAOYSA-N
XLogP1.85
TPSA110.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.85
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-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690861
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-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690560
1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine
CID 20690888
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
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-2-[1-[2-(2-methylaziridin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-3-(3-methylphenyl)guanidine
CID 20690894
1-cyano-2-[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-3-(3-methylphenyl)guanidine
CID 20690899
1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine
CID 158786312
1-cyano-2-[1-[2-[(7S)-7-methyl-3,3a,4,5,6,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine
CID 59969958
3-methoxy-N-[N-(4-methoxyphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 20691018

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(4-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The IUPAC name of 1-cyano-3-(4-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (CID 20690858) is 1-cyano-3-(4-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.
What is the SMILES notation for 1-cyano-3-(4-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The canonical SMILES for 1-cyano-3-(4-methoxy-3-methylphenyl)-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)cc1C.
What is the InChIKey of 1-cyano-3-(4-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The InChIKey is LQJIFOPRRGIKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-16-13-17(8-9-19(16)31-2)25-22(24-15-23)26-18-7-3-4-12-28(21(18)30)14-20(29)27-10-5-6-11-27/h8-9,13,18H,3-7,10-12,14H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-cyano-3-(4-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
1-cyano-3-(4-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine has a molecular weight of 426.52 g/mol, XLogP of 1.85, 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-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is sourced from PubChem (CID 20690858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).