N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-methyl-4-(4-methylphenyl)pentanamide

C22H26N2O4 — CID 110407391

IUPACN-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-methyl-4-(4-methylphenyl)pentanamide
SMILESCc1ccc(C(C)(C)CCC(=O)NCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H26N2O4/c1-15-4-6-16(7-5-15)22(2,3)11-10-20(25)23-13-21(26)24-17-8-9-18-19(12-17)28-14-27-18/h4-9,12H,10-11,13-14H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyBSSBTYISQBZLCO-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.54
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-methyl-4-(4-methylphenyl)pentanamide

N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-methyl-4-(4-methylphenyl)pentanamide (PubChem CID 110407391) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-methyl-4-(4-methylphenyl)pentanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-methyl-4-(4-methylphenyl)pentanamide
PubChem CID110407391
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC NameN-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-methyl-4-(4-methylphenyl)pentanamide
SMILESCc1ccc(C(C)(C)CCC(=O)NCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H26N2O4/c1-15-4-6-16(7-5-15)22(2,3)11-10-20(25)23-13-21(26)24-17-8-9-18-19(12-17)28-14-27-18/h4-9,12H,10-11,13-14H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyBSSBTYISQBZLCO-UHFFFAOYSA-N
XLogP3.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-methyl-2-(4-methylphenyl)propyl]urea
CID 113214268
N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 27258854
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2594208
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-(2-methylphenyl)butanamide
CID 110606337
N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 803627
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110606294
N-(1,3-benzodioxol-5-yl)-2-(4-iodoanilino)acetamide
CID 4806518
N-(2-anilino-2-oxoethyl)-4-methyl-4-phenylpentanamide
CID 110353745
N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
CID 109035569
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylcarbamoylamino)acetamide
CID 110606306
3-acetamido-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]propanamide
CID 110606365
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 110370546

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-methyl-4-(4-methylphenyl)pentanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-methyl-4-(4-methylphenyl)pentanamide (CID 110407391) is N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-methyl-4-(4-methylphenyl)pentanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-methyl-4-(4-methylphenyl)pentanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-methyl-4-(4-methylphenyl)pentanamide is Cc1ccc(C(C)(C)CCC(=O)NCC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-methyl-4-(4-methylphenyl)pentanamide?
The InChIKey is BSSBTYISQBZLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15-4-6-16(7-5-15)22(2,3)11-10-20(25)23-13-21(26)24-17-8-9-18-19(12-17)28-14-27-18/h4-9,12H,10-11,13-14H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-methyl-4-(4-methylphenyl)pentanamide?
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-methyl-4-(4-methylphenyl)pentanamide has a molecular weight of 382.46 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-methyl-4-(4-methylphenyl)pentanamide is sourced from PubChem (CID 110407391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).