N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-propanoylamino]-3-phenylpropanamide

C27H27ClN2O4 — CID 133214553

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-propanoylamino]-3-phenylpropanamide
SMILESCCC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H27ClN2O4/c1-2-26(31)30(17-20-8-11-22(28)12-9-20)23(14-19-6-4-3-5-7-19)27(32)29-16-21-10-13-24-25(15-21)34-18-33-24/h3-13,15,23H,2,14,16-18H2,1H3,(H,29,32)
InChIKeyLMRUJOBHZFBKCR-UHFFFAOYSA-N
MW478.98 g/mol
LogP4.74
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-propanoylamino]-3-phenylpropanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-propanoylamino]-3-phenylpropanamide (PubChem CID 133214553) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-propanoylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-propanoylamino]-3-phenylpropanamide
PubChem CID133214553
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-propanoylamino]-3-phenylpropanamide
SMILESCCC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H27ClN2O4/c1-2-26(31)30(17-20-8-11-22(28)12-9-20)23(14-19-6-4-3-5-7-19)27(32)29-16-21-10-13-24-25(15-21)34-18-33-24/h3-13,15,23H,2,14,16-18H2,1H3,(H,29,32)
InChIKeyLMRUJOBHZFBKCR-UHFFFAOYSA-N
XLogP4.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 133214579
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133236152
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-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133215162
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 133213991
2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133214684
N-butyl-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide
CID 133231711
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177854
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125047392
2-[(4-chlorophenyl)methyl-propanoylamino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
CID 133214559
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100615348
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 133231633

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-propanoylamino]-3-phenylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-propanoylamino]-3-phenylpropanamide (CID 133214553) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-propanoylamino]-3-phenylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-propanoylamino]-3-phenylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-propanoylamino]-3-phenylpropanamide is CCC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-propanoylamino]-3-phenylpropanamide?
The InChIKey is LMRUJOBHZFBKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-2-26(31)30(17-20-8-11-22(28)12-9-20)23(14-19-6-4-3-5-7-19)27(32)29-16-21-10-13-24-25(15-21)34-18-33-24/h3-13,15,23H,2,14,16-18H2,1H3,(H,29,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-propanoylamino]-3-phenylpropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-propanoylamino]-3-phenylpropanamide has a molecular weight of 478.98 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-propanoylamino]-3-phenylpropanamide is sourced from PubChem (CID 133214553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).