2,2-dicyano-N-(2,3-dihydro-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide

C24H28N6O3 — CID 91096694

IUPAC2,2-dicyano-N-(2,3-dihydro-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
SMILESN#CC(C#N)/C(=N\[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2c(c1)CCO2
InChIInChI=1S/C24H28N6O3/c25-14-18(15-26)23(27-19-6-7-21-17(13-19)8-12-33-21)28-20-5-1-2-11-30(24(20)32)16-22(31)29-9-3-4-10-29/h6-7,13,18,20H,1-5,8-12,16H2,(H,27,28)/t20-/m0/s1
InChIKeyKNCNHCDVDAOYNT-FQEVSTJZSA-N
MW448.53 g/mol
LogP2.10
Rot. Bonds5

About 2,2-dicyano-N-(2,3-dihydro-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide

2,2-dicyano-N-(2,3-dihydro-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide (PubChem CID 91096694) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2,2-dicyano-N-(2,3-dihydro-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide.

Molecular Properties

Compound Name2,2-dicyano-N-(2,3-dihydro-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
PubChem CID91096694
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name2,2-dicyano-N-(2,3-dihydro-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
SMILESN#CC(C#N)/C(=N\[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2c(c1)CCO2
InChIInChI=1S/C24H28N6O3/c25-14-18(15-26)23(27-19-6-7-21-17(13-19)8-12-33-21)28-20-5-1-2-11-30(24(20)32)16-22(31)29-9-3-4-10-29/h6-7,13,18,20H,1-5,8-12,16H2,(H,27,28)/t20-/m0/s1
InChIKeyKNCNHCDVDAOYNT-FQEVSTJZSA-N
XLogP2.10
TPSA121.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2,2-dicyano-N-(2,3-dihydro-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide with MolForge

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Related Compounds

methyl 2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate
CID 90695804
3-(3-chlorophenyl)-2-cyano-N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]propanimidamide
CID 91468932
1-cyano-3-(4-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690858
1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690861
methyl 2-cyano-3-[(2-oxo-1,3-dihydroindol-7-yl)amino]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate
CID 91601577
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-[2-(hydroxymethyl)-1H-indol-5-yl]-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690779
1-(1H-indazol-6-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690484
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
2-methyl-N-[N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,6-naphthyridine-3-carboxamide
CID 20690955

Frequently Asked Questions

What is the IUPAC name of 2,2-dicyano-N-(2,3-dihydro-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide?
The IUPAC name of 2,2-dicyano-N-(2,3-dihydro-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide (CID 91096694) is 2,2-dicyano-N-(2,3-dihydro-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide.
What is the SMILES notation for 2,2-dicyano-N-(2,3-dihydro-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide?
The canonical SMILES for 2,2-dicyano-N-(2,3-dihydro-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide is N#CC(C#N)/C(=N\[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2c(c1)CCO2.
What is the InChIKey of 2,2-dicyano-N-(2,3-dihydro-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide?
The InChIKey is KNCNHCDVDAOYNT-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N6O3/c25-14-18(15-26)23(27-19-6-7-21-17(13-19)8-12-33-21)28-20-5-1-2-11-30(24(20)32)16-22(31)29-9-3-4-10-29/h6-7,13,18,20H,1-5,8-12,16H2,(H,27,28)/t20-/m0/s1.
What are the key properties of 2,2-dicyano-N-(2,3-dihydro-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide?
2,2-dicyano-N-(2,3-dihydro-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide has a molecular weight of 448.53 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyano-N-(2,3-dihydro-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide is sourced from PubChem (CID 91096694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).