tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate

C26H35N3O6 — CID 18011404

IUPACtert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1O
InChIInChI=1S/C26H35N3O6/c1-7-16-29(24(32)17(2)27-25(33)35-26(3,4)5)22(20-10-8-9-11-21(20)30)23(31)28-18-12-14-19(34-6)15-13-18/h8-15,17,22,30H,7,16H2,1-6H3,(H,27,33)(H,28,31)
InChIKeyHYSZBYILINDMED-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.23
Rot. Bonds9

About tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18011404) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18011404
Molecular FormulaC26H35N3O6
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Nametert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1O
InChIInChI=1S/C26H35N3O6/c1-7-16-29(24(32)17(2)27-25(33)35-26(3,4)5)22(20-10-8-9-11-21(20)30)23(31)28-18-12-14-19(34-6)15-13-18/h8-15,17,22,30H,7,16H2,1-6H3,(H,27,33)(H,28,31)
InChIKeyHYSZBYILINDMED-UHFFFAOYSA-N
XLogP4.23
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011401
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014839
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011554
tert-butyl N-[1-[heptyl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048739
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011614
tert-butyl N-[4-amino-1-[butyl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052729
tert-butyl N-[5-amino-1-[butyl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064129
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022909
tert-butyl N-[5-amino-1-[[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066124
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011641
tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068119
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014689

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate (CID 18011404) is tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate is CCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1O.
What is the InChIKey of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is HYSZBYILINDMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6/c1-7-16-29(24(32)17(2)27-25(33)35-26(3,4)5)22(20-10-8-9-11-21(20)30)23(31)28-18-12-14-19(34-6)15-13-18/h8-15,17,22,30H,7,16H2,1-6H3,(H,27,33)(H,28,31).
What are the key properties of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 485.58 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18011404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).