(4-methoxyphenyl)methyl N-[(E)-[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]carbamate

C20H22N4O6 — CID 46501559

IUPAC(4-methoxyphenyl)methyl N-[(E)-[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]carbamate
SMILESCOc1ccc(COC(=O)N/N=C(\C)CC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C20H22N4O6/c1-13-4-7-16(24(27)28)11-18(13)21-19(25)10-14(2)22-23-20(26)30-12-15-5-8-17(29-3)9-6-15/h4-9,11H,10,12H2,1-3H3,(H,21,25)(H,23,26)/b22-14+
InChIKeyWWDDPCDJQYQLRP-HYARGMPZSA-N
MW414.42 g/mol
LogP3.54
Rot. Bonds8

About (4-methoxyphenyl)methyl N-[(E)-[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]carbamate

(4-methoxyphenyl)methyl N-[(E)-[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]carbamate (PubChem CID 46501559) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-[(E)-[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl N-[(E)-[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]carbamate
PubChem CID46501559
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Name(4-methoxyphenyl)methyl N-[(E)-[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]carbamate
SMILESCOc1ccc(COC(=O)N/N=C(\C)CC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C20H22N4O6/c1-13-4-7-16(24(27)28)11-18(13)21-19(25)10-14(2)22-23-20(26)30-12-15-5-8-17(29-3)9-6-15/h4-9,11H,10,12H2,1-3H3,(H,21,25)(H,23,26)/b22-14+
InChIKeyWWDDPCDJQYQLRP-HYARGMPZSA-N
XLogP3.54
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705057
(4-methoxyphenyl)methyl N-[[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 4247704
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861707
(4-methoxyphenyl)methyl N-[(Z)-[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]carbamate
CID 6382636
(3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide
CID 1305011
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861070
(4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 2876720
4-acetamido-N-[[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]cyclohexa-1,2,4-triene-1-carboxamide
CID 3615237
2-(4-iodophenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 55326089
(2S)-2-(4-methoxyphenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 719492
N-(2-methyl-5-nitrophenyl)-2-(4-methylphenoxy)acetamide
CID 695153
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828504

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl N-[(E)-[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]carbamate?
The IUPAC name of (4-methoxyphenyl)methyl N-[(E)-[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]carbamate (CID 46501559) is (4-methoxyphenyl)methyl N-[(E)-[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]carbamate.
What is the SMILES notation for (4-methoxyphenyl)methyl N-[(E)-[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]carbamate?
The canonical SMILES for (4-methoxyphenyl)methyl N-[(E)-[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]carbamate is COc1ccc(COC(=O)N/N=C(\C)CC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl N-[(E)-[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]carbamate?
The InChIKey is WWDDPCDJQYQLRP-HYARGMPZSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-13-4-7-16(24(27)28)11-18(13)21-19(25)10-14(2)22-23-20(26)30-12-15-5-8-17(29-3)9-6-15/h4-9,11H,10,12H2,1-3H3,(H,21,25)(H,23,26)/b22-14+.
What are the key properties of (4-methoxyphenyl)methyl N-[(E)-[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]carbamate?
(4-methoxyphenyl)methyl N-[(E)-[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]carbamate has a molecular weight of 414.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl N-[(E)-[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]carbamate is sourced from PubChem (CID 46501559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).