tert-butyl N-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate

C18H26ClN3O5 — CID 9074660

IUPACtert-butyl N-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate
SMILESCCOc1cc(/C=N\NC(=O)OC(C)(C)C)cc(Cl)c1OCC(=O)N(C)C
InChIInChI=1S/C18H26ClN3O5/c1-7-25-14-9-12(10-20-21-17(24)27-18(2,3)4)8-13(19)16(14)26-11-15(23)22(5)6/h8-10H,7,11H2,1-6H3,(H,21,24)/b20-10-
InChIKeyKQKRIYSDUYTMOF-JMIUGGIZSA-N
MW399.88 g/mol
LogP3.06
Rot. Bonds7

About tert-butyl N-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate

tert-butyl N-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate (PubChem CID 9074660) has the molecular formula C18H26ClN3O5 and a molecular weight of 399.88 g/mol. Its IUPAC name is tert-butyl N-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate
PubChem CID9074660
Molecular FormulaC18H26ClN3O5
Molecular Weight399.88 g/mol
Exact Mass399.16
IUPAC Nametert-butyl N-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate
SMILESCCOc1cc(/C=N\NC(=O)OC(C)(C)C)cc(Cl)c1OCC(=O)N(C)C
InChIInChI=1S/C18H26ClN3O5/c1-7-25-14-9-12(10-20-21-17(24)27-18(2,3)4)8-13(19)16(14)26-11-15(23)22(5)6/h8-10H,7,11H2,1-6H3,(H,21,24)/b20-10-
InChIKeyKQKRIYSDUYTMOF-JMIUGGIZSA-N
XLogP3.06
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 2692487
tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate
CID 2439383
tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 136831624
N'-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-propan-2-yloxamide
CID 9351925
2-[4-[(carbamoylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetamide
CID 57361228
methyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 6300387
2-[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126340491
2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 4038892
ethyl N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 3793658
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 110509413
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126258500
methyl N-[[3-chloro-5-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate
CID 3597102

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate (CID 9074660) is tert-butyl N-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate is CCOc1cc(/C=N\NC(=O)OC(C)(C)C)cc(Cl)c1OCC(=O)N(C)C.
What is the InChIKey of tert-butyl N-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate?
The InChIKey is KQKRIYSDUYTMOF-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H26ClN3O5/c1-7-25-14-9-12(10-20-21-17(24)27-18(2,3)4)8-13(19)16(14)26-11-15(23)22(5)6/h8-10H,7,11H2,1-6H3,(H,21,24)/b20-10-.
What are the key properties of tert-butyl N-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate?
tert-butyl N-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate has a molecular weight of 399.88 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate is sourced from PubChem (CID 9074660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).