tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate

C27H35N3O5 — CID 18016938

IUPACtert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
SMILESC=Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(CCO)C(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H35N3O5/c1-7-20-12-9-13-21(16-20)24(25(33)29-23-18(2)10-8-11-19(23)3)30(14-15-31)22(32)17-28-26(34)35-27(4,5)6/h7-13,16,24,31H,1,14-15,17H2,2-6H3,(H,28,34)(H,29,33)
InChIKeyKCBDNYKOCBKIQD-UHFFFAOYSA-N
MW481.59 g/mol
LogP3.97
Rot. Bonds9

About tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate (PubChem CID 18016938) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
PubChem CID18016938
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Nametert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
SMILESC=Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(CCO)C(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H35N3O5/c1-7-20-12-9-13-21(16-20)24(25(33)29-23-18(2)10-8-11-19(23)3)30(14-15-31)22(32)17-28-26(34)35-27(4,5)6/h7-13,16,24,31H,1,14-15,17H2,2-6H3,(H,28,34)(H,29,33)
InChIKeyKCBDNYKOCBKIQD-UHFFFAOYSA-N
XLogP3.97
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18016083
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017222
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18017073
tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018645
tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019212
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017253
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034037
methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]acetate
CID 18020647
tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019219
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022637
tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18018641
tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
CID 18018075

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate (CID 18016938) is tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate is C=Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(CCO)C(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate?
The InChIKey is KCBDNYKOCBKIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-7-20-12-9-13-21(16-20)24(25(33)29-23-18(2)10-8-11-19(23)3)30(14-15-31)22(32)17-28-26(34)35-27(4,5)6/h7-13,16,24,31H,1,14-15,17H2,2-6H3,(H,28,34)(H,29,33).
What are the key properties of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate has a molecular weight of 481.59 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).