N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide

C20H22ClN3O3 — CID 3334640

IUPACN'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
SMILESCc1ccccc1NC(=O)CC(=O)NN=Cc1cc(Cl)ccc1OC(C)C
InChIInChI=1S/C20H22ClN3O3/c1-13(2)27-18-9-8-16(21)10-15(18)12-22-24-20(26)11-19(25)23-17-7-5-4-6-14(17)3/h4-10,12-13H,11H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyUSIBJMTZXPXPIZ-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.91
Rot. Bonds7

About N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide

N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide (PubChem CID 3334640) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
PubChem CID3334640
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC NameN'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
SMILESCc1ccccc1NC(=O)CC(=O)NN=Cc1cc(Cl)ccc1OC(C)C
InChIInChI=1S/C20H22ClN3O3/c1-13(2)27-18-9-8-16(21)10-15(18)12-22-24-20(26)11-19(25)23-17-7-5-4-6-14(17)3/h4-10,12-13H,11H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyUSIBJMTZXPXPIZ-UHFFFAOYSA-N
XLogP3.91
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-chloro-4-methylphenyl)-N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]propanediamide
CID 4008012
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3323945
N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3937542
N-(2-bromophenyl)-N'-[(5-chloro-2-ethoxyphenyl)methylideneamino]propanediamide
CID 5206376
N'-[(2,3-dichlorophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 5033974
N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126176101
N'-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 4215625
N-(2-methylphenyl)-N'-[(4-propan-2-ylphenyl)methylideneamino]propanediamide
CID 3655252
N'-[(5-chloro-2-propoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 4011223
N-(2-bromophenyl)-N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 3294440
N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 135717008
N-[(E)-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126263395

Frequently Asked Questions

What is the IUPAC name of N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide?
The IUPAC name of N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide (CID 3334640) is N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide.
What is the SMILES notation for N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide?
The canonical SMILES for N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide is Cc1ccccc1NC(=O)CC(=O)NN=Cc1cc(Cl)ccc1OC(C)C.
What is the InChIKey of N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide?
The InChIKey is USIBJMTZXPXPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-13(2)27-18-9-8-16(21)10-15(18)12-22-24-20(26)11-19(25)23-17-7-5-4-6-14(17)3/h4-10,12-13H,11H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide?
N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide has a molecular weight of 387.87 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide is sourced from PubChem (CID 3334640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).