N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide

C22H21Cl2N3O4 — CID 3670628

IUPACN'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
SMILESC#CCOc1c(Cl)cc(C=NNC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C22H21Cl2N3O4/c1-4-9-31-22-18(24)10-15(11-19(22)30-3)13-25-27-21(29)8-7-20(28)26-16-6-5-14(2)17(23)12-16/h1,5-6,10-13H,7-9H2,2-3H3,(H,26,28)(H,27,29)
InChIKeyLKZRINXMRUATRB-UHFFFAOYSA-N
MW462.33 g/mol
LogP4.19
Rot. Bonds9

About N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide

N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide (PubChem CID 3670628) has the molecular formula C22H21Cl2N3O4 and a molecular weight of 462.33 g/mol. Its IUPAC name is N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
PubChem CID3670628
Molecular FormulaC22H21Cl2N3O4
Molecular Weight462.33 g/mol
Exact Mass461.09
IUPAC NameN'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
SMILESC#CCOc1c(Cl)cc(C=NNC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C22H21Cl2N3O4/c1-4-9-31-22-18(24)10-15(11-19(22)30-3)13-25-27-21(29)8-7-20(28)26-16-6-5-14(2)17(23)12-16/h1,5-6,10-13H,7-9H2,2-3H3,(H,26,28)(H,27,29)
InChIKeyLKZRINXMRUATRB-UHFFFAOYSA-N
XLogP4.19
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3430902
ethyl 2-[2-bromo-4-[[[4-(3-chloro-4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3952485
N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 3553064
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
CID 4215049
2-[2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126258921
N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide
CID 3313873
N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
CID 5009652
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 5159949
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
CID 126262313
N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9030054
N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 5204637
2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 17245447

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide?
The IUPAC name of N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide (CID 3670628) is N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide.
What is the SMILES notation for N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide?
The canonical SMILES for N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide is C#CCOc1c(Cl)cc(C=NNC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)cc1OC.
What is the InChIKey of N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide?
The InChIKey is LKZRINXMRUATRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4/c1-4-9-31-22-18(24)10-15(11-19(22)30-3)13-25-27-21(29)8-7-20(28)26-16-6-5-14(2)17(23)12-16/h1,5-6,10-13H,7-9H2,2-3H3,(H,26,28)(H,27,29).
What are the key properties of N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide?
N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide has a molecular weight of 462.33 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide is sourced from PubChem (CID 3670628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).