N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide

C30H36N2O5 — CID 133213633

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
SMILESCOc1ccc(CN(C(=O)CCc2ccccc2)C(C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H36N2O5/c1-22(30(34)31-19-18-24-12-16-27(36-3)28(20-24)37-4)32(21-25-10-14-26(35-2)15-11-25)29(33)17-13-23-8-6-5-7-9-23/h5-12,14-16,20,22H,13,17-19,21H2,1-4H3,(H,31,34)
InChIKeyQBHSJGUTLQACDE-UHFFFAOYSA-N
MW504.63 g/mol
LogP4.42
Rot. Bonds13

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide (PubChem CID 133213633) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
PubChem CID133213633
Molecular FormulaC30H36N2O5
Molecular Weight504.63 g/mol
Exact Mass504.26
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
SMILESCOc1ccc(CN(C(=O)CCc2ccccc2)C(C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H36N2O5/c1-22(30(34)31-19-18-24-12-16-27(36-3)28(20-24)37-4)32(21-25-10-14-26(35-2)15-11-25)29(33)17-13-23-8-6-5-7-9-23/h5-12,14-16,20,22H,13,17-19,21H2,1-4H3,(H,31,34)
InChIKeyQBHSJGUTLQACDE-UHFFFAOYSA-N
XLogP4.42
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 133213632
2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132664530
2-[acetyl(benzyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 133148863
N-tert-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132718653
2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]-N-pentylpropanamide
CID 133213644
(2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100521859
(2R)-2-[benzyl(methyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 32727323
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 133236497
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propylpropanamide
CID 132672126
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 132984664
2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 133213388
(2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100607334

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide (CID 133213633) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide is COc1ccc(CN(C(=O)CCc2ccccc2)C(C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide?
The InChIKey is QBHSJGUTLQACDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-22(30(34)31-19-18-24-12-16-27(36-3)28(20-24)37-4)32(21-25-10-14-26(35-2)15-11-25)29(33)17-13-23-8-6-5-7-9-23/h5-12,14-16,20,22H,13,17-19,21H2,1-4H3,(H,31,34).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide has a molecular weight of 504.63 g/mol, XLogP of 4.42, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide is sourced from PubChem (CID 133213633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).