4-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide

C25H33N3O4 — CID 54836756

IUPAC4-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCC(C)CCOc1cccc(NC(=O)CNc2ccc(C(=O)NCC3CCCO3)cc2)c1
InChIInChI=1S/C25H33N3O4/c1-18(2)12-14-32-22-6-3-5-21(15-22)28-24(29)17-26-20-10-8-19(9-11-20)25(30)27-16-23-7-4-13-31-23/h3,5-6,8-11,15,18,23,26H,4,7,12-14,16-17H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyVLKBWDHZCKMTPD-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.07
Rot. Bonds11

About 4-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide

4-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 54836756) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID54836756
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name4-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCC(C)CCOc1cccc(NC(=O)CNc2ccc(C(=O)NCC3CCCO3)cc2)c1
InChIInChI=1S/C25H33N3O4/c1-18(2)12-14-32-22-6-3-5-21(15-22)28-24(29)17-26-20-10-8-19(9-11-20)25(30)27-16-23-7-4-13-31-23/h3,5-6,8-11,15,18,23,26H,4,7,12-14,16-17H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyVLKBWDHZCKMTPD-UHFFFAOYSA-N
XLogP4.07
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[3-(2-ethoxyethoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836569
N-[3-(3-methylbutoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54828556
N-ethyl-4-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]benzamide
CID 54839290
N-(oxolan-2-ylmethyl)-4-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide
CID 54836568
N-ethyl-4-[[2-oxo-2-[3-(oxolan-2-ylmethoxy)anilino]ethyl]amino]benzamide
CID 54839143
N-(oxolan-2-ylmethyl)-3-[[2-oxo-2-[4-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54837074
N-butan-2-yl-4-[[2-oxo-2-[3-(oxolan-2-ylmethoxy)anilino]ethyl]amino]benzamide
CID 54834406
4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836443
N-(oxolan-2-ylmethyl)-4-[[2-(4-propoxyanilino)acetyl]amino]benzamide
CID 54822674
3-[[2-(4-methoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54812361
3-methyl-N-[4-[[2-oxo-2-[3-(oxolan-2-ylmethoxy)anilino]ethyl]amino]phenyl]butanamide
CID 54831706
3-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836834

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 54836756) is 4-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide is CC(C)CCOc1cccc(NC(=O)CNc2ccc(C(=O)NCC3CCCO3)cc2)c1.
What is the InChIKey of 4-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is VLKBWDHZCKMTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-18(2)12-14-32-22-6-3-5-21(15-22)28-24(29)17-26-20-10-8-19(9-11-20)25(30)27-16-23-7-4-13-31-23/h3,5-6,8-11,15,18,23,26H,4,7,12-14,16-17H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 4-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
4-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 439.56 g/mol, XLogP of 4.07, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 54836756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).