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

C18H27N3O5 — CID 2439383

IUPACtert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate
SMILESCCOc1cc(C=NNC(=O)OC(C)(C)C)ccc1OCC(=O)N(C)C
InChIInChI=1S/C18H27N3O5/c1-7-24-15-10-13(11-19-20-17(23)26-18(2,3)4)8-9-14(15)25-12-16(22)21(5)6/h8-11H,7,12H2,1-6H3,(H,20,23)
InChIKeyADTVLJQSRSIFLW-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.41
Rot. Bonds7

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

tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate (PubChem CID 2439383) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate
PubChem CID2439383
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Nametert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate
SMILESCCOc1cc(C=NNC(=O)OC(C)(C)C)ccc1OCC(=O)N(C)C
InChIInChI=1S/C18H27N3O5/c1-7-24-15-10-13(11-19-20-17(23)26-18(2,3)4)8-9-14(15)25-12-16(22)21(5)6/h8-11H,7,12H2,1-6H3,(H,20,23)
InChIKeyADTVLJQSRSIFLW-UHFFFAOYSA-N
XLogP2.41
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.41
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-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 9074660
N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 6910148
N-[(Z)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]pyridine-2-carboxamide
CID 9015583
[2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3730694
[2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6883130
2-[2-ethoxy-4-[(Z)-[(2-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
CID 7933596
tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 136831624
2-[4-[(Z)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 9058353
4-chloro-3-[(2Z)-2-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 8974126
N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 16553500
ethyl N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamate
CID 2590100

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate (CID 2439383) is tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate is CCOc1cc(C=NNC(=O)OC(C)(C)C)ccc1OCC(=O)N(C)C.
What is the InChIKey of tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate?
The InChIKey is ADTVLJQSRSIFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-7-24-15-10-13(11-19-20-17(23)26-18(2,3)4)8-9-14(15)25-12-16(22)21(5)6/h8-11H,7,12H2,1-6H3,(H,20,23).
What are the key properties of tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate?
tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate has a molecular weight of 365.43 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate is sourced from PubChem (CID 2439383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).