ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate

C19H21N3O7 — CID 3783954

IUPACethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate
SMILESCCOC(=O)NN=Cc1cc([N+](=O)[O-])ccc1OCCOc1ccccc1OC
InChIInChI=1S/C19H21N3O7/c1-3-27-19(23)21-20-13-14-12-15(22(24)25)8-9-16(14)28-10-11-29-18-7-5-4-6-17(18)26-2/h4-9,12-13H,3,10-11H2,1-2H3,(H,21,23)
InChIKeyONQQYFVCRCQUHY-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.14
Rot. Bonds10

About ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate

ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate (PubChem CID 3783954) has the molecular formula C19H21N3O7 and a molecular weight of 403.39 g/mol. Its IUPAC name is ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate
PubChem CID3783954
Molecular FormulaC19H21N3O7
Molecular Weight403.39 g/mol
Exact Mass403.14
IUPAC Nameethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate
SMILESCCOC(=O)NN=Cc1cc([N+](=O)[O-])ccc1OCCOc1ccccc1OC
InChIInChI=1S/C19H21N3O7/c1-3-27-19(23)21-20-13-14-12-15(22(24)25)8-9-16(14)28-10-11-29-18-7-5-4-6-17(18)26-2/h4-9,12-13H,3,10-11H2,1-2H3,(H,21,23)
InChIKeyONQQYFVCRCQUHY-UHFFFAOYSA-N
XLogP3.14
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

ethyl N-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate
CID 1420349
N-[(Z)-(2-ethoxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 5457641
[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea
CID 57359197
N-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]acetamide
CID 3748909
[[2-[2-(4-tert-butylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]urea
CID 4314608
2-[2-[(Z)-(ethoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7612645
4-chloro-N-[(Z)-(2-ethoxy-5-nitrophenyl)methylideneamino]benzamide
CID 5390798
ethyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6899031
N-(2-methoxy-5-nitrophenyl)-4-(2-methoxyphenoxy)butanamide
CID 19181026
methyl N-[(E)-[2-[3-(2-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate
CID 25251887
2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid
CID 168534308
ethyl N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamate
CID 135458848

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate?
The IUPAC name of ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate (CID 3783954) is ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate?
The canonical SMILES for ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate is CCOC(=O)NN=Cc1cc([N+](=O)[O-])ccc1OCCOc1ccccc1OC.
What is the InChIKey of ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate?
The InChIKey is ONQQYFVCRCQUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7/c1-3-27-19(23)21-20-13-14-12-15(22(24)25)8-9-16(14)28-10-11-29-18-7-5-4-6-17(18)26-2/h4-9,12-13H,3,10-11H2,1-2H3,(H,21,23).
What are the key properties of ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate?
ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate has a molecular weight of 403.39 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate is sourced from PubChem (CID 3783954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).