N'-[[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide

C22H25BrN4O5 — CID 4316310

IUPACN'-[[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
SMILESCOc1cc(C=NNC(=O)C(=O)NCC(C)C)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H25BrN4O5/c1-14(2)11-24-21(29)22(30)27-25-12-15-4-9-18(19(10-15)31-3)32-13-20(28)26-17-7-5-16(23)6-8-17/h4-10,12,14H,11,13H2,1-3H3,(H,24,29)(H,26,28)(H,27,30)
InChIKeyUCYVGRIYABLVGW-UHFFFAOYSA-N
MW505.37 g/mol
LogP2.70
Rot. Bonds9

About N'-[[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide

N'-[[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide (PubChem CID 4316310) has the molecular formula C22H25BrN4O5 and a molecular weight of 505.37 g/mol. Its IUPAC name is N'-[[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide.

Molecular Properties

Compound NameN'-[[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
PubChem CID4316310
Molecular FormulaC22H25BrN4O5
Molecular Weight505.37 g/mol
Exact Mass504.10
IUPAC NameN'-[[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
SMILESCOc1cc(C=NNC(=O)C(=O)NCC(C)C)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H25BrN4O5/c1-14(2)11-24-21(29)22(30)27-25-12-15-4-9-18(19(10-15)31-3)32-13-20(28)26-17-7-5-16(23)6-8-17/h4-10,12,14H,11,13H2,1-3H3,(H,24,29)(H,26,28)(H,27,30)
InChIKeyUCYVGRIYABLVGW-UHFFFAOYSA-N
XLogP2.70
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.37
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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'-[(Z)-[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126165343
N'-[(Z)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126168398
2-[2-methoxy-4-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989984
N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126181022
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
CID 126170955
N'-[(Z)-[2-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126175058
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126256191
N'-[(Z)-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126267664
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 126260290
N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126174502
N-benzyl-N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126160542
N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126166310

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide?
The IUPAC name of N'-[[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide (CID 4316310) is N'-[[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide.
What is the SMILES notation for N'-[[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide?
The canonical SMILES for N'-[[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide is COc1cc(C=NNC(=O)C(=O)NCC(C)C)ccc1OCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N'-[[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide?
The InChIKey is UCYVGRIYABLVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O5/c1-14(2)11-24-21(29)22(30)27-25-12-15-4-9-18(19(10-15)31-3)32-13-20(28)26-17-7-5-16(23)6-8-17/h4-10,12,14H,11,13H2,1-3H3,(H,24,29)(H,26,28)(H,27,30).
What are the key properties of N'-[[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide?
N'-[[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide has a molecular weight of 505.37 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide is sourced from PubChem (CID 4316310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).