2-chloro-4-[(2-chlorophenyl)methyl-[1-[[(E)-2-methylbut-2-enyl]amino]butan-2-yl]amino]benzonitrile

C23H27Cl2N3 — CID 143480571

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[1-[[(E)-2-methylbut-2-enyl]amino]butan-2-yl]amino]benzonitrile
SMILESC/C=C(\C)CNCC(CC)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C23H27Cl2N3/c1-4-17(3)14-27-15-20(5-2)28(16-19-8-6-7-9-22(19)24)21-11-10-18(13-26)23(25)12-21/h4,6-12,20,27H,5,14-16H2,1-3H3/b17-4+
InChIKeyNGFHUTQCLLYWCO-HAVNEIBRSA-N
MW416.40 g/mol
LogP6.21
Rot. Bonds9

About 2-chloro-4-[(2-chlorophenyl)methyl-[1-[[(E)-2-methylbut-2-enyl]amino]butan-2-yl]amino]benzonitrile

2-chloro-4-[(2-chlorophenyl)methyl-[1-[[(E)-2-methylbut-2-enyl]amino]butan-2-yl]amino]benzonitrile (PubChem CID 143480571) has the molecular formula C23H27Cl2N3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[1-[[(E)-2-methylbut-2-enyl]amino]butan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[1-[[(E)-2-methylbut-2-enyl]amino]butan-2-yl]amino]benzonitrile
PubChem CID143480571
Molecular FormulaC23H27Cl2N3
Molecular Weight416.40 g/mol
Exact Mass415.16
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[1-[[(E)-2-methylbut-2-enyl]amino]butan-2-yl]amino]benzonitrile
SMILESC/C=C(\C)CNCC(CC)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C23H27Cl2N3/c1-4-17(3)14-27-15-20(5-2)28(16-19-8-6-7-9-22(19)24)21-11-10-18(13-26)23(25)12-21/h4,6-12,20,27H,5,14-16H2,1-3H3/b17-4+
InChIKeyNGFHUTQCLLYWCO-HAVNEIBRSA-N
XLogP6.21
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile
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CID 11960002
2-chloro-4-[[(2S)-1-(methylamino)-4-oxobutan-2-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile
CID 89021377
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2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[(2S)-4-oxo-1-(propan-2-ylamino)butan-2-yl]amino]benzonitrile
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2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile
CID 107276024
2-chloro-4-[ethyl(2-ethylbutyl)amino]benzonitrile
CID 63510951
2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide
CID 11301633
(2S)-2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylpropanamide
CID 11403988
2-chloro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 62946990
2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]pentanamide
CID 91433762
2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[1-[[(E)-2-methylbut-2-enyl]amino]butan-2-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[1-[[(E)-2-methylbut-2-enyl]amino]butan-2-yl]amino]benzonitrile (CID 143480571) is 2-chloro-4-[(2-chlorophenyl)methyl-[1-[[(E)-2-methylbut-2-enyl]amino]butan-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[1-[[(E)-2-methylbut-2-enyl]amino]butan-2-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[1-[[(E)-2-methylbut-2-enyl]amino]butan-2-yl]amino]benzonitrile is C/C=C(\C)CNCC(CC)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[1-[[(E)-2-methylbut-2-enyl]amino]butan-2-yl]amino]benzonitrile?
The InChIKey is NGFHUTQCLLYWCO-HAVNEIBRSA-N. The full InChI is InChI=1S/C23H27Cl2N3/c1-4-17(3)14-27-15-20(5-2)28(16-19-8-6-7-9-22(19)24)21-11-10-18(13-26)23(25)12-21/h4,6-12,20,27H,5,14-16H2,1-3H3/b17-4+.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[1-[[(E)-2-methylbut-2-enyl]amino]butan-2-yl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[1-[[(E)-2-methylbut-2-enyl]amino]butan-2-yl]amino]benzonitrile has a molecular weight of 416.40 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-chlorophenyl)methyl-[1-[[(E)-2-methylbut-2-enyl]amino]butan-2-yl]amino]benzonitrile is sourced from PubChem (CID 143480571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).