4-acetyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methylamino]benzonitrile

C21H25N5O — CID 133457077

IUPAC4-acetyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methylamino]benzonitrile
SMILESCCN1CCN(c2cc(CNc3cc(C(C)=O)ccc3C#N)ccn2)CC1
InChIInChI=1S/C21H25N5O/c1-3-25-8-10-26(11-9-25)21-12-17(6-7-23-21)15-24-20-13-18(16(2)27)4-5-19(20)14-22/h4-7,12-13,24H,3,8-11,15H2,1-2H3
InChIKeyMEWDNLBUHRNYBD-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.91
Rot. Bonds6

About 4-acetyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methylamino]benzonitrile

4-acetyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methylamino]benzonitrile (PubChem CID 133457077) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 4-acetyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methylamino]benzonitrile
PubChem CID133457077
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name4-acetyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methylamino]benzonitrile
SMILESCCN1CCN(c2cc(CNc3cc(C(C)=O)ccc3C#N)ccn2)CC1
InChIInChI=1S/C21H25N5O/c1-3-25-8-10-26(11-9-25)21-12-17(6-7-23-21)15-24-20-13-18(16(2)27)4-5-19(20)14-22/h4-7,12-13,24H,3,8-11,15H2,1-2H3
InChIKeyMEWDNLBUHRNYBD-UHFFFAOYSA-N
XLogP2.91
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]pentanamide
CID 49172277
2-(difluoromethylsulfonyl)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]aniline
CID 133300147
4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile
CID 133456496
4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile
CID 133457768
4-acetyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]benzonitrile
CID 133456157
N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 49266569
N-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide
CID 133456249
4-acetyl-2-[(6-propan-2-yloxy-3-pyridinyl)methylamino]benzonitrile
CID 133456279
2-(4-acetyl-2-methoxyphenoxy)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]acetamide
CID 55742869
N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-azaspiro[5.5]undecane-3-carboxamide
CID 86882069
4-acetyl-2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]benzonitrile
CID 133457376
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]-N-methylacetamide
CID 133442097

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methylamino]benzonitrile (CID 133457077) is 4-acetyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methylamino]benzonitrile is CCN1CCN(c2cc(CNc3cc(C(C)=O)ccc3C#N)ccn2)CC1.
What is the InChIKey of 4-acetyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methylamino]benzonitrile?
The InChIKey is MEWDNLBUHRNYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-3-25-8-10-26(11-9-25)21-12-17(6-7-23-21)15-24-20-13-18(16(2)27)4-5-19(20)14-22/h4-7,12-13,24H,3,8-11,15H2,1-2H3.
What are the key properties of 4-acetyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methylamino]benzonitrile?
4-acetyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methylamino]benzonitrile has a molecular weight of 363.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methylamino]benzonitrile is sourced from PubChem (CID 133457077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).