2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine

C22H28N6O2 — CID 154428196

IUPAC2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(=N/[C@H]2CCCCN(CC(=O)N3CC4CC4C3)C2=O)NC#N)c1
InChIInChI=1S/C22H28N6O2/c1-15-5-4-6-18(9-15)25-22(24-14-23)26-19-7-2-3-8-27(21(19)30)13-20(29)28-11-16-10-17(16)12-28/h4-6,9,16-17,19H,2-3,7-8,10-13H2,1H3,(H2,24,25,26)/t16?,17?,19-/m0/s1
InChIKeyKLBYFJMRSXJDOV-TVPLGVNVSA-N
MW408.51 g/mol
LogP1.69
Rot. Bonds4

About 2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine

2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine (PubChem CID 154428196) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine
PubChem CID154428196
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(=N/[C@H]2CCCCN(CC(=O)N3CC4CC4C3)C2=O)NC#N)c1
InChIInChI=1S/C22H28N6O2/c1-15-5-4-6-18(9-15)25-22(24-14-23)26-19-7-2-3-8-27(21(19)30)13-20(29)28-11-16-10-17(16)12-28/h4-6,9,16-17,19H,2-3,7-8,10-13H2,1H3,(H2,24,25,26)/t16?,17?,19-/m0/s1
InChIKeyKLBYFJMRSXJDOV-TVPLGVNVSA-N
XLogP1.69
TPSA100.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine with MolForge

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Related Compounds

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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
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CID 44577991
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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine?
The IUPAC name of 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) is 2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine is Cc1cccc(N/C(=N/[C@H]2CCCCN(CC(=O)N3CC4CC4C3)C2=O)NC#N)c1.
What is the InChIKey of 2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine?
The InChIKey is KLBYFJMRSXJDOV-TVPLGVNVSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-15-5-4-6-18(9-15)25-22(24-14-23)26-19-7-2-3-8-27(21(19)30)13-20(29)28-11-16-10-17(16)12-28/h4-6,9,16-17,19H,2-3,7-8,10-13H2,1H3,(H2,24,25,26)/t16?,17?,19-/m0/s1.
What are the key properties of 2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine?
2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine has a molecular weight of 408.51 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine is sourced from PubChem (CID 154428196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).