2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile

C28H35N5O4 — CID 58118091

IUPAC2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
SMILESCc1cc(NC2CCC(OCC(=O)N3CCCN(c4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)ccc1C#N
InChIInChI=1S/C28H35N5O4/c1-20-16-24(5-4-22(20)18-29)30-23-6-9-26(10-7-23)37-19-28(34)32-13-3-12-31(14-15-32)25-8-11-27(33(35)36)21(2)17-25/h4-5,8,11,16-17,23,26,30H,3,6-7,9-10,12-15,19H2,1-2H3
InChIKeySNIJADJEHXNIFQ-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.56
Rot. Bonds7

About 2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile

2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile (PubChem CID 58118091) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
PubChem CID58118091
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
SMILESCc1cc(NC2CCC(OCC(=O)N3CCCN(c4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)ccc1C#N
InChIInChI=1S/C28H35N5O4/c1-20-16-24(5-4-22(20)18-29)30-23-6-9-26(10-7-23)37-19-28(34)32-13-3-12-31(14-15-32)25-8-11-27(33(35)36)21(2)17-25/h4-5,8,11,16-17,23,26,30H,3,6-7,9-10,12-15,19H2,1-2H3
InChIKeySNIJADJEHXNIFQ-UHFFFAOYSA-N
XLogP4.56
TPSA111.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 58118385
1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone
CID 58118102
2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118449
N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide
CID 58118427
2-(fluoromethyl)-4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 70804157
4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-methylbenzonitrile
CID 58118319
4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88984068
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone
CID 58118077
2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 70804205
2-amino-5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 143820618
4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile
CID 162556951
4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile
CID 51087251

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The IUPAC name of 2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile (CID 58118091) is 2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The canonical SMILES for 2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile is Cc1cc(NC2CCC(OCC(=O)N3CCCN(c4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)ccc1C#N.
What is the InChIKey of 2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The InChIKey is SNIJADJEHXNIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-20-16-24(5-4-22(20)18-29)30-23-6-9-26(10-7-23)37-19-28(34)32-13-3-12-31(14-15-32)25-8-11-27(33(35)36)21(2)17-25/h4-5,8,11,16-17,23,26,30H,3,6-7,9-10,12-15,19H2,1-2H3.
What are the key properties of 2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile has a molecular weight of 505.62 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 58118091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).