2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C33H38N2O5 — CID 133212904

IUPAC2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CCc2ccc3c(c2)OCO3)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C33H38N2O5/c1-38-28-14-8-11-26(19-28)22-35(32(36)18-16-25-15-17-30-31(21-25)40-23-39-30)29(20-24-9-4-2-5-10-24)33(37)34-27-12-6-3-7-13-27/h2,4-5,8-11,14-15,17,19,21,27,29H,3,6-7,12-13,16,18,20,22-23H2,1H3,(H,34,37)
InChIKeyPNKFMFZEHDOCMJ-UHFFFAOYSA-N
MW542.68 g/mol
LogP5.45
Rot. Bonds11

About 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133212904) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133212904
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CCc2ccc3c(c2)OCO3)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C33H38N2O5/c1-38-28-14-8-11-26(19-28)22-35(32(36)18-16-25-15-17-30-31(21-25)40-23-39-30)29(20-24-9-4-2-5-10-24)33(37)34-27-12-6-3-7-13-27/h2,4-5,8-11,14-15,17,19,21,27,29H,3,6-7,12-13,16,18,20,22-23H2,1H3,(H,34,37)
InChIKeyPNKFMFZEHDOCMJ-UHFFFAOYSA-N
XLogP5.45
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132618630
(2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100546377
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177854
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518026
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100550358
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133261277
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100715364
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100715356
(2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100611591
N-cyclopentyl-2-[[2-(2,5-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261544
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132714082
(2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100593047

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133212904) is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1cccc(CN(C(=O)CCc2ccc3c(c2)OCO3)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is PNKFMFZEHDOCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-38-28-14-8-11-26(19-28)22-35(32(36)18-16-25-15-17-30-31(21-25)40-23-39-30)29(20-24-9-4-2-5-10-24)33(37)34-27-12-6-3-7-13-27/h2,4-5,8-11,14-15,17,19,21,27,29H,3,6-7,12-13,16,18,20,22-23H2,1H3,(H,34,37).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 542.68 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133212904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).