2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide

C22H24Cl2N2O4 — CID 132674945

IUPAC2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24Cl2N2O4/c1-3-18(22(28)25-2)26(12-15-6-7-16(23)11-17(15)24)21(27)9-5-14-4-8-19-20(10-14)30-13-29-19/h4,6-8,10-11,18H,3,5,9,12-13H2,1-2H3,(H,25,28)
InChIKeyWHQHNOAMGDVQCZ-UHFFFAOYSA-N
MW451.35 g/mol
LogP4.21
Rot. Bonds8

About 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132674945) has the molecular formula C22H24Cl2N2O4 and a molecular weight of 451.35 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
PubChem CID132674945
Molecular FormulaC22H24Cl2N2O4
Molecular Weight451.35 g/mol
Exact Mass450.11
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24Cl2N2O4/c1-3-18(22(28)25-2)26(12-15-6-7-16(23)11-17(15)24)21(27)9-5-14-4-8-19-20(10-14)30-13-29-19/h4,6-8,10-11,18H,3,5,9,12-13H2,1-2H3,(H,25,28)
InChIKeyWHQHNOAMGDVQCZ-UHFFFAOYSA-N
XLogP4.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]butanamide
CID 132624110
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100697488
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100699628
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132664057
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132945376
2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide
CID 132618334
2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150697
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide
CID 132945390
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]butanamide
CID 100724107
2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-methylbutanamide
CID 132668252
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-propylbutanamide
CID 100542653
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100581753

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide (CID 132674945) is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is WHQHNOAMGDVQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O4/c1-3-18(22(28)25-2)26(12-15-6-7-16(23)11-17(15)24)21(27)9-5-14-4-8-19-20(10-14)30-13-29-19/h4,6-8,10-11,18H,3,5,9,12-13H2,1-2H3,(H,25,28).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide?
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 451.35 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132674945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).