N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methyl-2-(phenylcarbamoylamino)butanamide

C24H30N4O5 — CID 55344449

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C(NC(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C24H30N4O5/c1-4-28(15-21(29)25-18-10-11-19-20(14-18)33-13-12-32-19)23(30)22(16(2)3)27-24(31)26-17-8-6-5-7-9-17/h5-11,14,16,22H,4,12-13,15H2,1-3H3,(H,25,29)(H2,26,27,31)
InChIKeyCLLWTTLDPRNWKU-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.09
Rot. Bonds8

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methyl-2-(phenylcarbamoylamino)butanamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methyl-2-(phenylcarbamoylamino)butanamide (PubChem CID 55344449) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methyl-2-(phenylcarbamoylamino)butanamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methyl-2-(phenylcarbamoylamino)butanamide
PubChem CID55344449
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C(NC(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C24H30N4O5/c1-4-28(15-21(29)25-18-10-11-19-20(14-18)33-13-12-32-19)23(30)22(16(2)3)27-24(31)26-17-8-6-5-7-9-17/h5-11,14,16,22H,4,12-13,15H2,1-3H3,(H,25,29)(H2,26,27,31)
InChIKeyCLLWTTLDPRNWKU-UHFFFAOYSA-N
XLogP3.09
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617233
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-4-methylpentanamide
CID 43008615
tert-butyl N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55542112
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 9117038
5-bromo-N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55910494
2-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 4786420
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 8907377
6-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-2-carboxylic acid
CID 119179461
2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 112781040
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide
CID 43053110
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672229
2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7986998

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methyl-2-(phenylcarbamoylamino)butanamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methyl-2-(phenylcarbamoylamino)butanamide (CID 55344449) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methyl-2-(phenylcarbamoylamino)butanamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methyl-2-(phenylcarbamoylamino)butanamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methyl-2-(phenylcarbamoylamino)butanamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C(NC(=O)Nc1ccccc1)C(C)C.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methyl-2-(phenylcarbamoylamino)butanamide?
The InChIKey is CLLWTTLDPRNWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-4-28(15-21(29)25-18-10-11-19-20(14-18)33-13-12-32-19)23(30)22(16(2)3)27-24(31)26-17-8-6-5-7-9-17/h5-11,14,16,22H,4,12-13,15H2,1-3H3,(H,25,29)(H2,26,27,31).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methyl-2-(phenylcarbamoylamino)butanamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methyl-2-(phenylcarbamoylamino)butanamide has a molecular weight of 454.53 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methyl-2-(phenylcarbamoylamino)butanamide is sourced from PubChem (CID 55344449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).