tert-butyl N-[1-[2-(2,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C21H34N2O5 — CID 110607072

IUPACtert-butyl N-[1-[2-(2,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(OC)cc1OC
InChIInChI=1S/C21H34N2O5/c1-8-14(2)18(23-20(25)28-21(3,4)5)19(24)22-12-11-15-9-10-16(26-6)13-17(15)27-7/h9-10,13-14,18H,8,11-12H2,1-7H3,(H,22,24)(H,23,25)
InChIKeyQSKAOTRDWNVEBF-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.30
Rot. Bonds9

About tert-butyl N-[1-[2-(2,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[2-(2,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 110607072) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(2,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(2,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID110607072
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Nametert-butyl N-[1-[2-(2,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(OC)cc1OC
InChIInChI=1S/C21H34N2O5/c1-8-14(2)18(23-20(25)28-21(3,4)5)19(24)22-12-11-15-9-10-16(26-6)13-17(15)27-7/h9-10,13-14,18H,8,11-12H2,1-7H3,(H,22,24)(H,23,25)
InChIKeyQSKAOTRDWNVEBF-UHFFFAOYSA-N
XLogP3.30
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,4-dimethoxyphenyl)ethyl]-2-ethylbutanamide
CID 110408765
tert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate
CID 75449925
tert-butyl N-[1-(2-methoxyethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 110407612
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
tert-butyl N-[1-(butylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 89203370
tert-butyl N-[1-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18412064
tert-butyl N-[1-(2,5-dimethoxyphenyl)ethyl]carbamate
CID 63790271
1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 110408905
N-[2-(2,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide
CID 94687467
3-[2-(2,4-dimethoxyphenyl)ethyl]-1,1-diethylurea
CID 110601497
tert-butyl N-[3-methyl-1-oxo-1-[2-(1,3-thiazol-4-yl)ethylamino]pentan-2-yl]carbamate
CID 110422808
tert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 95770355

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(2,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(2,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 110607072) is tert-butyl N-[1-[2-(2,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(2,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(2,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(OC)cc1OC.
What is the InChIKey of tert-butyl N-[1-[2-(2,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is QSKAOTRDWNVEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-8-14(2)18(23-20(25)28-21(3,4)5)19(24)22-12-11-15-9-10-16(26-6)13-17(15)27-7/h9-10,13-14,18H,8,11-12H2,1-7H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[1-[2-(2,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[2-(2,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 394.51 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(2,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 110607072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).