3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide

C21H26N2O5 — CID 108538155

IUPAC3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
SMILESCOc1cc(C(=O)NCCNC(=O)CCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O5/c1-26-17-13-16(14-18(27-2)20(17)28-3)21(25)23-12-11-22-19(24)10-9-15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeySBOSGRAQMMACBR-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.19
Rot. Bonds10

About 3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide

3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide (PubChem CID 108538155) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
PubChem CID108538155
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
SMILESCOc1cc(C(=O)NCCNC(=O)CCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O5/c1-26-17-13-16(14-18(27-2)20(17)28-3)21(25)23-12-11-22-19(24)10-9-15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeySBOSGRAQMMACBR-UHFFFAOYSA-N
XLogP2.19
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-dihydroxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
CID 108542531
3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 2991890
N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-3,4,5-trimethoxybenzamide
CID 108538120
N-[2-(2-hydroxyphenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 110605237
methyl N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]carbamate
CID 108570777
N-[2-(3-phenylpropanoylamino)ethyl]butanamide
CID 108573772
N-[2-(2-benzylphenoxy)ethyl]-3,4,5-trimethoxybenzamide
CID 2225987
N-[2-(benzylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 55726601
3,4-dimethoxy-N-(3-phenylpropyl)-5-prop-2-enylbenzamide
CID 35806874
N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide
CID 3593898
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
3,4,5-trimethoxy-N-(3-phenylbutyl)benzamide
CID 110357561

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide (CID 108538155) is 3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide is COc1cc(C(=O)NCCNC(=O)CCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide?
The InChIKey is SBOSGRAQMMACBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-26-17-13-16(14-18(27-2)20(17)28-3)21(25)23-12-11-22-19(24)10-9-15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide?
3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide has a molecular weight of 386.45 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide is sourced from PubChem (CID 108538155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).