N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide

C28H29ClN2O4 — CID 133214579

IUPACN-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
SMILESCCCC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H29ClN2O4/c1-2-6-27(32)31(18-21-9-12-23(29)13-10-21)24(15-20-7-4-3-5-8-20)28(33)30-17-22-11-14-25-26(16-22)35-19-34-25/h3-5,7-14,16,24H,2,6,15,17-19H2,1H3,(H,30,33)
InChIKeyRWFNVLXTADZUDW-UHFFFAOYSA-N
MW493.00 g/mol
LogP5.13
Rot. Bonds10

About N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide

N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide (PubChem CID 133214579) has the molecular formula C28H29ClN2O4 and a molecular weight of 493.00 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
PubChem CID133214579
Molecular FormulaC28H29ClN2O4
Molecular Weight493.00 g/mol
Exact Mass492.18
IUPAC NameN-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
SMILESCCCC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H29ClN2O4/c1-2-6-27(32)31(18-21-9-12-23(29)13-10-21)24(15-20-7-4-3-5-8-20)28(33)30-17-22-11-14-25-26(16-22)35-19-34-25/h3-5,7-14,16,24H,2,6,15,17-19H2,1H3,(H,30,33)
InChIKeyRWFNVLXTADZUDW-UHFFFAOYSA-N
XLogP5.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.00
LogP ≤ 55.13
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-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133236152
N-butyl-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide
CID 133231711
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133215162
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-chlorophenyl)methyl]propanamide
CID 133237603
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 133213991
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100615348
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177854
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 133231633
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100697017
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]butanamide
CID 133238187
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133204446

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide (CID 133214579) is N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide is CCCC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide?
The InChIKey is RWFNVLXTADZUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O4/c1-2-6-27(32)31(18-21-9-12-23(29)13-10-21)24(15-20-7-4-3-5-8-20)28(33)30-17-22-11-14-25-26(16-22)35-19-34-25/h3-5,7-14,16,24H,2,6,15,17-19H2,1H3,(H,30,33).
What are the key properties of N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide?
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide has a molecular weight of 493.00 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide is sourced from PubChem (CID 133214579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).