tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate

C19H25N3O4 — CID 72685714

IUPACtert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate
SMILESCCN(CCNC(=O)C=Cc1nc2ccccc2o1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25N3O4/c1-5-22(18(24)26-19(2,3)4)13-12-20-16(23)10-11-17-21-14-8-6-7-9-15(14)25-17/h6-11H,5,12-13H2,1-4H3,(H,20,23)
InChIKeySXSHXUQPTASYHU-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.21
Rot. Bonds6

About tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate

tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate (PubChem CID 72685714) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate
PubChem CID72685714
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Nametert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate
SMILESCCN(CCNC(=O)C=Cc1nc2ccccc2o1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25N3O4/c1-5-22(18(24)26-19(2,3)4)13-12-20-16(23)10-11-17-21-14-8-6-7-9-15(14)25-17/h6-11H,5,12-13H2,1-4H3,(H,20,23)
InChIKeySXSHXUQPTASYHU-UHFFFAOYSA-N
XLogP3.21
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate
CID 72690817
3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056591
tert-butyl N-ethyl-N-[2-[3-(3-fluorophenyl)prop-2-enoylamino]ethyl]carbamate
CID 72684848
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687
(Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide
CID 94653719
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61006661
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 35362287
tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-cyclopropylpropyl]carbamate
CID 72690787
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058394
3-(1,3-benzoxazol-2-yl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055782
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953448
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate (CID 72685714) is tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate is CCN(CCNC(=O)C=Cc1nc2ccccc2o1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate?
The InChIKey is SXSHXUQPTASYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-5-22(18(24)26-19(2,3)4)13-12-20-16(23)10-11-17-21-14-8-6-7-9-15(14)25-17/h6-11H,5,12-13H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate?
tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate has a molecular weight of 359.43 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 72685714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).