4-chloro-N-[(2,3-dichlorophenyl)methyl]-N-[(2R)-4-iminobutan-2-yl]benzamide;hydrochloride

C18H18Cl4N2O — CID 174500067

IUPAC4-chloro-N-[(2,3-dichlorophenyl)methyl]-N-[(2R)-4-iminobutan-2-yl]benzamide;hydrochloride
SMILESCl.[H]/N=C/C[C@@H](C)N(Cc1cccc(Cl)c1Cl)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17Cl3N2O.ClH/c1-12(9-10-22)23(11-14-3-2-4-16(20)17(14)21)18(24)13-5-7-15(19)8-6-13;/h2-8,10,12,22H,9,11H2,1H3;1H/b22-10+;/t12-;/m1./s1
InChIKeyZTZILZSDXLQJIN-YRLPQZNRSA-N
MW420.17 g/mol
LogP6.14
Rot. Bonds6

About 4-chloro-N-[(2,3-dichlorophenyl)methyl]-N-[(2R)-4-iminobutan-2-yl]benzamide;hydrochloride

4-chloro-N-[(2,3-dichlorophenyl)methyl]-N-[(2R)-4-iminobutan-2-yl]benzamide;hydrochloride (PubChem CID 174500067) has the molecular formula C18H18Cl4N2O and a molecular weight of 420.17 g/mol. Its IUPAC name is 4-chloro-N-[(2,3-dichlorophenyl)methyl]-N-[(2R)-4-iminobutan-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-[(2,3-dichlorophenyl)methyl]-N-[(2R)-4-iminobutan-2-yl]benzamide;hydrochloride
PubChem CID174500067
Molecular FormulaC18H18Cl4N2O
Molecular Weight420.17 g/mol
Exact Mass418.02
IUPAC Name4-chloro-N-[(2,3-dichlorophenyl)methyl]-N-[(2R)-4-iminobutan-2-yl]benzamide;hydrochloride
SMILESCl.[H]/N=C/C[C@@H](C)N(Cc1cccc(Cl)c1Cl)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17Cl3N2O.ClH/c1-12(9-10-22)23(11-14-3-2-4-16(20)17(14)21)18(24)13-5-7-15(19)8-6-13;/h2-8,10,12,22H,9,11H2,1H3;1H/b22-10+;/t12-;/m1./s1
InChIKeyZTZILZSDXLQJIN-YRLPQZNRSA-N
XLogP6.14
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.17
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(2S)-4-iminobutan-2-yl]-N-(2-methylpropyl)benzamide
CID 175248384
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CID 60628158
4-(aminomethyl)-N-[(2,3-dichlorophenyl)methyl]-N-methylbenzamide
CID 60937647
3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid
CID 65060850
(2,3-dichlorophenyl)methyl-methylcarbamic acid
CID 23189896
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CID 27773732
4-(carbamoylamino)-N-[(2,3-dichlorophenyl)methyl]-N-methylbenzamide
CID 38047200
N-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-N-methylacetamide
CID 103600531
3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 65057352
N-[(2,3-dichlorophenyl)methyl]-2-methyl-N-piperidin-4-ylpropanamide
CID 11587945
2-amino-N-[(2,3-dichlorophenyl)methyl]-N,2-dimethylpentanamide;hydrochloride
CID 119682478
1-bromo-N-[(2,3-dichlorophenyl)methyl]-N-methylpropan-2-amine
CID 107310059

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2,3-dichlorophenyl)methyl]-N-[(2R)-4-iminobutan-2-yl]benzamide;hydrochloride?
The IUPAC name of 4-chloro-N-[(2,3-dichlorophenyl)methyl]-N-[(2R)-4-iminobutan-2-yl]benzamide;hydrochloride (CID 174500067) is 4-chloro-N-[(2,3-dichlorophenyl)methyl]-N-[(2R)-4-iminobutan-2-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-[(2,3-dichlorophenyl)methyl]-N-[(2R)-4-iminobutan-2-yl]benzamide;hydrochloride?
The canonical SMILES for 4-chloro-N-[(2,3-dichlorophenyl)methyl]-N-[(2R)-4-iminobutan-2-yl]benzamide;hydrochloride is Cl.[H]/N=C/C[C@@H](C)N(Cc1cccc(Cl)c1Cl)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(2,3-dichlorophenyl)methyl]-N-[(2R)-4-iminobutan-2-yl]benzamide;hydrochloride?
The InChIKey is ZTZILZSDXLQJIN-YRLPQZNRSA-N. The full InChI is InChI=1S/C18H17Cl3N2O.ClH/c1-12(9-10-22)23(11-14-3-2-4-16(20)17(14)21)18(24)13-5-7-15(19)8-6-13;/h2-8,10,12,22H,9,11H2,1H3;1H/b22-10+;/t12-;/m1./s1.
What are the key properties of 4-chloro-N-[(2,3-dichlorophenyl)methyl]-N-[(2R)-4-iminobutan-2-yl]benzamide;hydrochloride?
4-chloro-N-[(2,3-dichlorophenyl)methyl]-N-[(2R)-4-iminobutan-2-yl]benzamide;hydrochloride has a molecular weight of 420.17 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2,3-dichlorophenyl)methyl]-N-[(2R)-4-iminobutan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 174500067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).