N'-[(E)-[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide

C25H31N5O5 — CID 10367935

IUPACN'-[(E)-[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide
SMILESCCc1c(OC)cccc1C(=O)NN(C(=O)c1cc(C)cc(/C=N/NC(=O)C(N)=O)c1)C(C)(C)C
InChIInChI=1S/C25H31N5O5/c1-7-18-19(9-8-10-20(18)35-6)22(32)29-30(25(3,4)5)24(34)17-12-15(2)11-16(13-17)14-27-28-23(33)21(26)31/h8-14H,7H2,1-6H3,(H2,26,31)(H,28,33)(H,29,32)/b27-14+
InChIKeyXHFUAYGYBFDAIY-MZJWZYIUSA-N
MW481.55 g/mol
LogP2.09
Rot. Bonds6

About N'-[(E)-[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide

N'-[(E)-[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide (PubChem CID 10367935) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is N'-[(E)-[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN'-[(E)-[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide
PubChem CID10367935
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC NameN'-[(E)-[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide
SMILESCCc1c(OC)cccc1C(=O)NN(C(=O)c1cc(C)cc(/C=N/NC(=O)C(N)=O)c1)C(C)(C)C
InChIInChI=1S/C25H31N5O5/c1-7-18-19(9-8-10-20(18)35-6)22(32)29-30(25(3,4)5)24(34)17-12-15(2)11-16(13-17)14-27-28-23(33)21(26)31/h8-14H,7H2,1-6H3,(H2,26,31)(H,28,33)(H,29,32)/b27-14+
InChIKeyXHFUAYGYBFDAIY-MZJWZYIUSA-N
XLogP2.09
TPSA143.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.09
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'-[[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide
CID 77399976
N'-(3,5-dimethylbenzoyl)-2-ethyl-N'-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzohydrazide;[2-[(3,5-dimethylbenzoyl)-[(2-ethyl-3-methoxybenzoyl)amino]amino]-2-methylpropyl] acetate
CID 162146004
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dimethoxybenzohydrazide
CID 101134353
N-(2-cyanopropan-2-yl)-N'-(2-ethyl-3-methoxybenzoyl)-3,5-dimethoxy-4-methylbenzohydrazide
CID 69298525
N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2-ethyl-3-methoxybenzohydrazide
CID 66764183
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-[[methyl(methylidene)-λ4-sulfanyl]methyl]benzohydrazide;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-(methylsulfonylmethyl)benzohydrazide
CID 157090484
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide
CID 69296103
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide;methyl N-(methylcarbamoyloxy)ethanimidothioate
CID 174882016
N'-tert-butyl-N'-(3,4-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 22400604
N'-(3,5-dimethylbenzoyl)-N'-(3,3-dimethylbutan-2-yl)-3-methoxy-2-methylbenzohydrazide;N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpropyl)-2-ethyl-3-methoxybenzohydrazide
CID 161082110
N'-(3-bromobenzoyl)-N'-(2-cyanopropan-2-yl)-2-ethyl-3-methoxybenzohydrazide
CID 69296109
N-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide
CID 131709106

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide?
The IUPAC name of N'-[(E)-[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide (CID 10367935) is N'-[(E)-[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide.
What is the SMILES notation for N'-[(E)-[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide?
The canonical SMILES for N'-[(E)-[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide is CCc1c(OC)cccc1C(=O)NN(C(=O)c1cc(C)cc(/C=N/NC(=O)C(N)=O)c1)C(C)(C)C.
What is the InChIKey of N'-[(E)-[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide?
The InChIKey is XHFUAYGYBFDAIY-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-7-18-19(9-8-10-20(18)35-6)22(32)29-30(25(3,4)5)24(34)17-12-15(2)11-16(13-17)14-27-28-23(33)21(26)31/h8-14H,7H2,1-6H3,(H2,26,31)(H,28,33)(H,29,32)/b27-14+.
What are the key properties of N'-[(E)-[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide?
N'-[(E)-[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide has a molecular weight of 481.55 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide is sourced from PubChem (CID 10367935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).