3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide

C25H35N3O4 — CID 17058076

IUPAC3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide
SMILESCOc1cc(CNc2cccc(C(=O)NCC(C)C)c2)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C25H35N3O4/c1-17(2)14-27-24(30)19-8-7-9-20(13-19)26-15-18-10-11-21(22(12-18)31-6)32-16-23(29)28-25(3,4)5/h7-13,17,26H,14-16H2,1-6H3,(H,27,30)(H,28,29)
InChIKeyXDLFYJIRTYAKNJ-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.99
Rot. Bonds10

About 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide

3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide (PubChem CID 17058076) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide
PubChem CID17058076
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide
SMILESCOc1cc(CNc2cccc(C(=O)NCC(C)C)c2)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C25H35N3O4/c1-17(2)14-27-24(30)19-8-7-9-20(13-19)26-15-18-10-11-21(22(12-18)31-6)32-16-23(29)28-25(3,4)5/h7-13,17,26H,14-16H2,1-6H3,(H,27,30)(H,28,29)
InChIKeyXDLFYJIRTYAKNJ-UHFFFAOYSA-N
XLogP3.99
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 17155997
N-tert-butyl-2-[4-[(4-hydroxyanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525569
ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate
CID 66525561
N-tert-butyl-2-[2-methoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 40761551
N-tert-butyl-2-[4-[(3-chloro-4-methylanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525764
3-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide
CID 17058190
N-tert-butyl-2-[4-[[2-(2-hydroxypropylamino)ethylamino]methyl]-2-methoxyphenoxy]acetamide;dihydrochloride
CID 17295544
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17058539
N-tert-butyl-2-[2-ethoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 4717022
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058704
N-tert-butyl-2-[4-[[(2-hydroxy-2-phenylethyl)amino]methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 17295542
N-(2-methylpropyl)-3-(pyridin-4-ylmethylamino)benzamide
CID 17057983

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide (CID 17058076) is 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide is COc1cc(CNc2cccc(C(=O)NCC(C)C)c2)ccc1OCC(=O)NC(C)(C)C.
What is the InChIKey of 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide?
The InChIKey is XDLFYJIRTYAKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-17(2)14-27-24(30)19-8-7-9-20(13-19)26-15-18-10-11-21(22(12-18)31-6)32-16-23(29)28-25(3,4)5/h7-13,17,26H,14-16H2,1-6H3,(H,27,30)(H,28,29).
What are the key properties of 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide?
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide has a molecular weight of 441.57 g/mol, XLogP of 3.99, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 17058076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).