N-tert-butyl-3,5-dichloro-N-[(E)-(4-chlorophenyl)methylideneamino]benzamide

C18H17Cl3N2O — CID 134104323

IUPACN-tert-butyl-3,5-dichloro-N-[(E)-(4-chlorophenyl)methylideneamino]benzamide
SMILESCC(C)(C)N(/N=C/c1ccc(Cl)cc1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl3N2O/c1-18(2,3)23(22-11-12-4-6-14(19)7-5-12)17(24)13-8-15(20)10-16(21)9-13/h4-11H,1-3H3/b22-11+
InChIKeyMMLMTLZSEWNOCW-SSDVNMTOSA-N
MW383.71 g/mol
LogP5.92
Rot. Bonds3

About N-tert-butyl-3,5-dichloro-N-[(E)-(4-chlorophenyl)methylideneamino]benzamide

N-tert-butyl-3,5-dichloro-N-[(E)-(4-chlorophenyl)methylideneamino]benzamide (PubChem CID 134104323) has the molecular formula C18H17Cl3N2O and a molecular weight of 383.71 g/mol. Its IUPAC name is N-tert-butyl-3,5-dichloro-N-[(E)-(4-chlorophenyl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3,5-dichloro-N-[(E)-(4-chlorophenyl)methylideneamino]benzamide
PubChem CID134104323
Molecular FormulaC18H17Cl3N2O
Molecular Weight383.71 g/mol
Exact Mass382.04
IUPAC NameN-tert-butyl-3,5-dichloro-N-[(E)-(4-chlorophenyl)methylideneamino]benzamide
SMILESCC(C)(C)N(/N=C/c1ccc(Cl)cc1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl3N2O/c1-18(2,3)23(22-11-12-4-6-14(19)7-5-12)17(24)13-8-15(20)10-16(21)9-13/h4-11H,1-3H3/b22-11+
InChIKeyMMLMTLZSEWNOCW-SSDVNMTOSA-N
XLogP5.92
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.71
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(4-fluorophenyl)methylideneamino]carbamic acid
CID 68662115
N-tert-butyl-N-[(2-hydroxyphenyl)methylideneamino]benzamide
CID 137119691
N'-tert-butyl-3,5-dichloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 23164437
N-tert-butyl-4-chlorobenzohydrazide
CID 15617780
N-[bis[[(4-chlorophenyl)methylideneamino]-methylamino]methylidene]acetamide
CID 54507813
N-carbamimidoyl-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 146217343
(2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid
CID 115042918
ethyl N-[(4-chlorophenyl)methylideneamino]-N-(trichloromethylsulfanyl)carbamate
CID 154478618
N'-benzoyl-N-tert-butyl-3,5-dichloro-N'-methylbenzohydrazide
CID 19752979
2-[(4-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid
CID 3080856
N-(3-amino-2,2-dimethylpropyl)-3,5-dichloro-N-methylbenzamide
CID 79653062
3-[amino(tert-butyl)carbamoyl]-5-chloro-N-methylbenzamide
CID 134113443

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3,5-dichloro-N-[(E)-(4-chlorophenyl)methylideneamino]benzamide?
The IUPAC name of N-tert-butyl-3,5-dichloro-N-[(E)-(4-chlorophenyl)methylideneamino]benzamide (CID 134104323) is N-tert-butyl-3,5-dichloro-N-[(E)-(4-chlorophenyl)methylideneamino]benzamide.
What is the SMILES notation for N-tert-butyl-3,5-dichloro-N-[(E)-(4-chlorophenyl)methylideneamino]benzamide?
The canonical SMILES for N-tert-butyl-3,5-dichloro-N-[(E)-(4-chlorophenyl)methylideneamino]benzamide is CC(C)(C)N(/N=C/c1ccc(Cl)cc1)C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-tert-butyl-3,5-dichloro-N-[(E)-(4-chlorophenyl)methylideneamino]benzamide?
The InChIKey is MMLMTLZSEWNOCW-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H17Cl3N2O/c1-18(2,3)23(22-11-12-4-6-14(19)7-5-12)17(24)13-8-15(20)10-16(21)9-13/h4-11H,1-3H3/b22-11+.
What are the key properties of N-tert-butyl-3,5-dichloro-N-[(E)-(4-chlorophenyl)methylideneamino]benzamide?
N-tert-butyl-3,5-dichloro-N-[(E)-(4-chlorophenyl)methylideneamino]benzamide has a molecular weight of 383.71 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3,5-dichloro-N-[(E)-(4-chlorophenyl)methylideneamino]benzamide is sourced from PubChem (CID 134104323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).