N-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide

C22H17Cl2N3O3 — CID 136774361

IUPACN-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(C(=O)N/N=C\c3cc(Cl)cc(Cl)c3O)c2)c1
InChIInChI=1S/C22H17Cl2N3O3/c1-13-4-2-5-14(8-13)21(29)26-18-7-3-6-15(10-18)22(30)27-25-12-16-9-17(23)11-19(24)20(16)28/h2-12,28H,1H3,(H,26,29)(H,27,30)/b25-12-
InChIKeyITQCQKOLWPLEDJ-ROTLSHHCSA-N
MW442.30 g/mol
LogP5.02
Rot. Bonds5

About N-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide

N-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide (PubChem CID 136774361) has the molecular formula C22H17Cl2N3O3 and a molecular weight of 442.30 g/mol. Its IUPAC name is N-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
PubChem CID136774361
Molecular FormulaC22H17Cl2N3O3
Molecular Weight442.30 g/mol
Exact Mass441.06
IUPAC NameN-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(C(=O)N/N=C\c3cc(Cl)cc(Cl)c3O)c2)c1
InChIInChI=1S/C22H17Cl2N3O3/c1-13-4-2-5-14(8-13)21(29)26-18-7-3-6-15(10-18)22(30)27-25-12-16-9-17(23)11-19(24)20(16)28/h2-12,28H,1H3,(H,26,29)(H,27,30)/b25-12-
InChIKeyITQCQKOLWPLEDJ-ROTLSHHCSA-N
XLogP5.02
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.30
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 136868853
4-tert-butyl-N-[4-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 3365256
[2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126233219
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 136628097
3-bromo-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 5196693
3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 171136007
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135623996
N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenoxybenzamide
CID 137167158
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-methylbenzamide
CID 5418894
N-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
CID 135472807
N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide
CID 136680564
N-[3-[[(E)-1H-indol-3-ylmethylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 135957370

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide?
The IUPAC name of N-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide (CID 136774361) is N-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2cccc(C(=O)N/N=C\c3cc(Cl)cc(Cl)c3O)c2)c1.
What is the InChIKey of N-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide?
The InChIKey is ITQCQKOLWPLEDJ-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H17Cl2N3O3/c1-13-4-2-5-14(8-13)21(29)26-18-7-3-6-15(10-18)22(30)27-25-12-16-9-17(23)11-19(24)20(16)28/h2-12,28H,1H3,(H,26,29)(H,27,30)/b25-12-.
What are the key properties of N-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide?
N-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide has a molecular weight of 442.30 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 136774361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).