N-[2-[[4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methylamino]ethyl]acetamide

C25H33N5O — CID 118683634

IUPACN-[2-[[4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1ccc(-c2ccc(CN3CCCN(C)CC3)cc2C#N)cc1
InChIInChI=1S/C25H33N5O/c1-20(31)28-11-10-27-18-21-4-7-23(8-5-21)25-9-6-22(16-24(25)17-26)19-30-13-3-12-29(2)14-15-30/h4-9,16,27H,3,10-15,18-19H2,1-2H3,(H,28,31)
InChIKeyZTXFVZUDKHZOOQ-UHFFFAOYSA-N
MW419.57 g/mol
LogP2.59
Rot. Bonds8

About N-[2-[[4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methylamino]ethyl]acetamide

N-[2-[[4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methylamino]ethyl]acetamide (PubChem CID 118683634) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[2-[[4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methylamino]ethyl]acetamide
PubChem CID118683634
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC NameN-[2-[[4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1ccc(-c2ccc(CN3CCCN(C)CC3)cc2C#N)cc1
InChIInChI=1S/C25H33N5O/c1-20(31)28-11-10-27-18-21-4-7-23(8-5-21)25-9-6-22(16-24(25)17-26)19-30-13-3-12-29(2)14-15-30/h4-9,16,27H,3,10-15,18-19H2,1-2H3,(H,28,31)
InChIKeyZTXFVZUDKHZOOQ-UHFFFAOYSA-N
XLogP2.59
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 159738304
4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 123498413
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
2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 86300900
N-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide
CID 70834106
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
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470
N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 62419784
4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile
CID 47052709
1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
CID 163327143

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methylamino]ethyl]acetamide (CID 118683634) is N-[2-[[4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1ccc(-c2ccc(CN3CCCN(C)CC3)cc2C#N)cc1.
What is the InChIKey of N-[2-[[4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methylamino]ethyl]acetamide?
The InChIKey is ZTXFVZUDKHZOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-20(31)28-11-10-27-18-21-4-7-23(8-5-21)25-9-6-22(16-24(25)17-26)19-30-13-3-12-29(2)14-15-30/h4-9,16,27H,3,10-15,18-19H2,1-2H3,(H,28,31).
What are the key properties of N-[2-[[4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methylamino]ethyl]acetamide?
N-[2-[[4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methylamino]ethyl]acetamide has a molecular weight of 419.57 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 118683634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).