N-benzyl-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C30H34N2O4 — CID 3201536

IUPACN-benzyl-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C30H34N2O4/c1-5-30(3,4)31-28(33)27(23-13-11-21(2)12-14-23)32(20-22-9-7-6-8-10-22)29(34)24-15-16-25-26(19-24)36-18-17-35-25/h6-16,19,27H,5,17-18,20H2,1-4H3,(H,31,33)
InChIKeyNZOIFJXYKYIPEX-UHFFFAOYSA-N
MW486.61 g/mol
LogP5.45
Rot. Bonds8

About N-benzyl-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-benzyl-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3201536) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is N-benzyl-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID3201536
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC NameN-benzyl-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C30H34N2O4/c1-5-30(3,4)31-28(33)27(23-13-11-21(2)12-14-23)32(20-22-9-7-6-8-10-22)29(34)24-15-16-25-26(19-24)36-18-17-35-25/h6-16,19,27H,5,17-18,20H2,1-4H3,(H,31,33)
InChIKeyNZOIFJXYKYIPEX-UHFFFAOYSA-N
XLogP5.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1431863
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
N-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1433059
N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483
N-benzyl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134028436
N-(2-ethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 98104367
N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 25317120
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3198723
N-tert-butyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147623
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101332
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 120666625
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491231

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-benzyl-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3201536) is N-benzyl-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-benzyl-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-benzyl-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-benzyl-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is NZOIFJXYKYIPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-5-30(3,4)31-28(33)27(23-13-11-21(2)12-14-23)32(20-22-9-7-6-8-10-22)29(34)24-15-16-25-26(19-24)36-18-17-35-25/h6-16,19,27H,5,17-18,20H2,1-4H3,(H,31,33).
What are the key properties of N-benzyl-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-benzyl-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 486.61 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3201536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).