N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C20H21N3O5 — CID 9493821

IUPACN-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H21N3O5/c1-13-3-6-15(7-4-13)22-18(24)11-23(2)19(25)10-21-20(26)14-5-8-16-17(9-14)28-12-27-16/h3-9H,10-12H2,1-2H3,(H,21,26)(H,22,24)
InChIKeyYUJHYZZAVRSCMD-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.55
Rot. Bonds6

About N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 9493821) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID9493821
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC NameN-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H21N3O5/c1-13-3-6-15(7-4-13)22-18(24)11-23(2)19(25)10-21-20(26)14-5-8-16-17(9-14)28-12-27-16/h3-9H,10-12H2,1-2H3,(H,21,26)(H,22,24)
InChIKeyYUJHYZZAVRSCMD-UHFFFAOYSA-N
XLogP1.55
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid
CID 120513618
N-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17486763
N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 27258854
N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26537277
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2594208
2,5-dimethyl-N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]furan-3-carboxamide
CID 55876090
N-[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17394593
N-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9119855
N-[2-[(4-acetamidophenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18154162
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 55305082
N-[4-[(4-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982174
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 27648546

Frequently Asked Questions

What is the IUPAC name of N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 9493821) is N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YUJHYZZAVRSCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-13-3-6-15(7-4-13)22-18(24)11-23(2)19(25)10-21-20(26)14-5-8-16-17(9-14)28-12-27-16/h3-9H,10-12H2,1-2H3,(H,21,26)(H,22,24).
What are the key properties of N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 9493821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).