N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-chlorophenyl)methyl]propanamide

C26H25ClN2O4 — CID 133237603

IUPACN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-chlorophenyl)methyl]propanamide
SMILESCCC(=O)N(Cc1ccc(Cl)cc1)C(C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C26H25ClN2O4/c1-2-24(30)29(16-18-8-11-21(27)12-9-18)25(20-6-4-3-5-7-20)26(31)28-15-19-10-13-22-23(14-19)33-17-32-22/h3-14,25H,2,15-17H2,1H3,(H,28,31)
InChIKeyIXMANKRIDORIGS-UHFFFAOYSA-N
MW464.95 g/mol
LogP4.86
Rot. Bonds8

About N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-chlorophenyl)methyl]propanamide

N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-chlorophenyl)methyl]propanamide (PubChem CID 133237603) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-chlorophenyl)methyl]propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-chlorophenyl)methyl]propanamide
PubChem CID133237603
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-chlorophenyl)methyl]propanamide
SMILESCCC(=O)N(Cc1ccc(Cl)cc1)C(C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C26H25ClN2O4/c1-2-24(30)29(16-18-8-11-21(27)12-9-18)25(20-6-4-3-5-7-20)26(31)28-15-19-10-13-22-23(14-19)33-17-32-22/h3-14,25H,2,15-17H2,1H3,(H,28,31)
InChIKeyIXMANKRIDORIGS-UHFFFAOYSA-N
XLogP4.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 133214553
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-phenylacetamide
CID 133237484
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]butanamide
CID 133238187
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 133238734
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 133214579
N-[(4-chlorophenyl)methyl]-N-[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl]propanamide
CID 133237587
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133236152
N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide
CID 133237584
N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenylacetamide
CID 133237738
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetamide
CID 1492026
N-[(4-chlorophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl]propanamide
CID 133237597
N-benzyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-phenylacetamide
CID 133237469

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-chlorophenyl)methyl]propanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-chlorophenyl)methyl]propanamide (CID 133237603) is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-chlorophenyl)methyl]propanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-chlorophenyl)methyl]propanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-chlorophenyl)methyl]propanamide is CCC(=O)N(Cc1ccc(Cl)cc1)C(C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-chlorophenyl)methyl]propanamide?
The InChIKey is IXMANKRIDORIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c1-2-24(30)29(16-18-8-11-21(27)12-9-18)25(20-6-4-3-5-7-20)26(31)28-15-19-10-13-22-23(14-19)33-17-32-22/h3-14,25H,2,15-17H2,1H3,(H,28,31).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-chlorophenyl)methyl]propanamide?
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-chlorophenyl)methyl]propanamide has a molecular weight of 464.95 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 133237603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).