2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile

C22H28N6 — CID 4253042

IUPAC2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile
SMILESCN(C)c1ccc(C(C#N)NCCNC(C#N)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C22H28N6/c1-27(2)19-9-5-17(6-10-19)21(15-23)25-13-14-26-22(16-24)18-7-11-20(12-8-18)28(3)4/h5-12,21-22,25-26H,13-14H2,1-4H3
InChIKeyYHGPKAWZMFDPLO-UHFFFAOYSA-N
MW376.51 g/mol
LogP2.83
Rot. Bonds9

About 2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile

2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile (PubChem CID 4253042) has the molecular formula C22H28N6 and a molecular weight of 376.51 g/mol. Its IUPAC name is 2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile
PubChem CID4253042
Molecular FormulaC22H28N6
Molecular Weight376.51 g/mol
Exact Mass376.24
IUPAC Name2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile
SMILESCN(C)c1ccc(C(C#N)NCCNC(C#N)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C22H28N6/c1-27(2)19-9-5-17(6-10-19)21(15-23)25-13-14-26-22(16-24)18-7-11-20(12-8-18)28(3)4/h5-12,21-22,25-26H,13-14H2,1-4H3
InChIKeyYHGPKAWZMFDPLO-UHFFFAOYSA-N
XLogP2.83
TPSA78.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide
CID 84817831
N-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide
CID 82115840
N,N-dimethyl-4-[1-(propylamino)prop-2-ynyl]aniline
CID 105158304
2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile
CID 84817292
2,2-bis[4-(dimethylamino)phenyl]acetonitrile
CID 12561421
2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile
CID 112500742
2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile
CID 54889344
3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile
CID 43771530
2-[4-(dimethylamino)phenyl]butanenitrile
CID 83684528
N-[cyano-[4-(dimethylamino)phenyl]methyl]cyclopropanecarboxamide
CID 82117900
2-(4-fluorophenyl)-2-(propylamino)acetonitrile
CID 43115180
(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile
CID 92533323

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile?
The IUPAC name of 2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile (CID 4253042) is 2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile?
The canonical SMILES for 2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile is CN(C)c1ccc(C(C#N)NCCNC(C#N)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile?
The InChIKey is YHGPKAWZMFDPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6/c1-27(2)19-9-5-17(6-10-19)21(15-23)25-13-14-26-22(16-24)18-7-11-20(12-8-18)28(3)4/h5-12,21-22,25-26H,13-14H2,1-4H3.
What are the key properties of 2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile?
2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile has a molecular weight of 376.51 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile is sourced from PubChem (CID 4253042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).