N-[4-[2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]phenyl]-3,3-dimethylbutanamide

C23H28N2O4 — CID 71873975

IUPACN-[4-[2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(CC(=O)Nc2ccc3c(c2)OC(C)(C)O3)cc1
InChIInChI=1S/C23H28N2O4/c1-22(2,3)14-21(27)24-16-8-6-15(7-9-16)12-20(26)25-17-10-11-18-19(13-17)29-23(4,5)28-18/h6-11,13H,12,14H2,1-5H3,(H,24,27)(H,25,26)
InChIKeyPOBCVWYZDGSSEO-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.75
Rot. Bonds5

About N-[4-[2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]phenyl]-3,3-dimethylbutanamide

N-[4-[2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]phenyl]-3,3-dimethylbutanamide (PubChem CID 71873975) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[4-[2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-[2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]phenyl]-3,3-dimethylbutanamide
PubChem CID71873975
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-[4-[2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(CC(=O)Nc2ccc3c(c2)OC(C)(C)O3)cc1
InChIInChI=1S/C23H28N2O4/c1-22(2,3)14-21(27)24-16-8-6-15(7-9-16)12-20(26)25-17-10-11-18-19(13-17)29-23(4,5)28-18/h6-11,13H,12,14H2,1-5H3,(H,24,27)(H,25,26)
InChIKeyPOBCVWYZDGSSEO-UHFFFAOYSA-N
XLogP4.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
CID 674577
N-(2H-1,3-benzodioxol-5-yl)benzamide
CID 823562
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide
CID 823577
N-(1,3-benzodioxol-5-yl)-4-propoxybenzamide
CID 2225277
N-1,3-benzodioxol-5-yl-4-butoxybenzamide
CID 2233891
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2555468
N-(1,3-benzodioxol-5-yl)-3-(4-methylphenoxy)propanamide
CID 2572085
Methyl 4-[(1,3-benzodioxol-5-ylcarbamoyl)amino]benzoate
CID 6470376
1-(3-Acetylphenyl)-3-(1,3-benzodioxol-5-yl)urea
CID 17282501
N-(1,3-benzodioxol-5-yl)-2-methylbenzamide
CID 652863
N-(1,3-benzodioxol-5-yl)-2-methoxybenzamide
CID 673511

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-[2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]phenyl]-3,3-dimethylbutanamide (CID 71873975) is N-[4-[2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-[2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-[2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(CC(=O)Nc2ccc3c(c2)OC(C)(C)O3)cc1.
What is the InChIKey of N-[4-[2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]phenyl]-3,3-dimethylbutanamide?
The InChIKey is POBCVWYZDGSSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-22(2,3)14-21(27)24-16-8-6-15(7-9-16)12-20(26)25-17-10-11-18-19(13-17)29-23(4,5)28-18/h6-11,13H,12,14H2,1-5H3,(H,24,27)(H,25,26).
What are the key properties of N-[4-[2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]phenyl]-3,3-dimethylbutanamide?
N-[4-[2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 396.49 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 71873975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).