3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide

C23H27N3O5 — CID 55455008

IUPAC3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H27N3O5/c1-25(23(28)9-3-17-2-8-20-21(14-17)31-16-30-20)15-22(27)24-18-4-6-19(7-5-18)26-10-12-29-13-11-26/h2,4-8,14H,3,9-13,15-16H2,1H3,(H,24,27)
InChIKeyQPXKGKXBZRPWOC-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.28
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide (PubChem CID 55455008) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
PubChem CID55455008
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H27N3O5/c1-25(23(28)9-3-17-2-8-20-21(14-17)31-16-30-20)15-22(27)24-18-4-6-19(7-5-18)26-10-12-29-13-11-26/h2,4-8,14H,3,9-13,15-16H2,1H3,(H,24,27)
InChIKeyQPXKGKXBZRPWOC-UHFFFAOYSA-N
XLogP2.28
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide
CID 55487167
3-(1,3-benzodioxol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide
CID 17421203
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55328741
3-acetamido-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
CID 9409522
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 86944069
N-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 71944686
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 100520903
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 113163325
N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline
CID 755929
4-cyclohexyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]butanamide
CID 9409582
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide
CID 86944125

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide (CID 55455008) is 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide is CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide?
The InChIKey is QPXKGKXBZRPWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-25(23(28)9-3-17-2-8-20-21(14-17)31-16-30-20)15-22(27)24-18-4-6-19(7-5-18)26-10-12-29-13-11-26/h2,4-8,14H,3,9-13,15-16H2,1H3,(H,24,27).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide has a molecular weight of 425.49 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide is sourced from PubChem (CID 55455008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).