4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile

C44H53N7O — CID 159738304

IUPAC4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
SMILESCCc1ccc(-c2ccc(CN3CCCN(C)CC3)cc2C#N)cc1.CNC(=O)c1ccc(-c2ccc(CN3CCCN(C)CC3)cc2C#N)cc1
InChIInChI=1S/C22H26N4O.C22H27N3/c1-24-22(27)19-7-5-18(6-8-19)21-9-4-17(14-20(21)15-23)16-26-11-3-10-25(2)12-13-26;1-3-18-5-8-20(9-6-18)22-10-7-19(15-21(22)16-23)17-25-12-4-11-24(2)13-14-25/h4-9,14H,3,10-13,16H2,1-2H3,(H,24,27);5-10,15H,3-4,11-14,17H2,1-2H3
InChIKeyNCCSTILWNOVFNJ-UHFFFAOYSA-N
MW695.96 g/mol
LogP6.65
Rot. Bonds8

About 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile

4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile (PubChem CID 159738304) has the molecular formula C44H53N7O and a molecular weight of 695.96 g/mol. Its IUPAC name is 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
PubChem CID159738304
Molecular FormulaC44H53N7O
Molecular Weight695.96 g/mol
Exact Mass695.43
IUPAC Name4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
SMILESCCc1ccc(-c2ccc(CN3CCCN(C)CC3)cc2C#N)cc1.CNC(=O)c1ccc(-c2ccc(CN3CCCN(C)CC3)cc2C#N)cc1
InChIInChI=1S/C22H26N4O.C22H27N3/c1-24-22(27)19-7-5-18(6-8-19)21-9-4-17(14-20(21)15-23)16-26-11-3-10-25(2)12-13-26;1-3-18-5-8-20(9-6-18)22-10-7-19(15-21(22)16-23)17-25-12-4-11-24(2)13-14-25/h4-9,14H,3,10-13,16H2,1-2H3,(H,24,27);5-10,15H,3-4,11-14,17H2,1-2H3
InChIKeyNCCSTILWNOVFNJ-UHFFFAOYSA-N
XLogP6.65
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.96
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile with MolForge

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Related Compounds

methyl 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300760
4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 123498413
N-[2-[[4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methylamino]ethyl]acetamide
CID 118683634
4-[2-cyano-4-[(4-methyl-1,4-diazocan-1-yl)methyl]phenyl]benzenesulfonamide
CID 144717966
2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 118683645
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470
2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 86300900
2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)phenyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 86301684
1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane)
CID 158603186
4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524261
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile (CID 159738304) is 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile is CCc1ccc(-c2ccc(CN3CCCN(C)CC3)cc2C#N)cc1.CNC(=O)c1ccc(-c2ccc(CN3CCCN(C)CC3)cc2C#N)cc1.
What is the InChIKey of 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile?
The InChIKey is NCCSTILWNOVFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O.C22H27N3/c1-24-22(27)19-7-5-18(6-8-19)21-9-4-17(14-20(21)15-23)16-26-11-3-10-25(2)12-13-26;1-3-18-5-8-20(9-6-18)22-10-7-19(15-21(22)16-23)17-25-12-4-11-24(2)13-14-25/h4-9,14H,3,10-13,16H2,1-2H3,(H,24,27);5-10,15H,3-4,11-14,17H2,1-2H3.
What are the key properties of 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile?
4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile has a molecular weight of 695.96 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile is sourced from PubChem (CID 159738304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).