N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide

C18H19ClN2O5 — CID 108540157

IUPACN-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide
SMILESO=C(CCc1ccc(Cl)cc1)NCCNC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C18H19ClN2O5/c19-13-4-1-11(2-5-13)3-6-16(24)20-7-8-21-18(26)12-9-14(22)17(25)15(23)10-12/h1-2,4-5,9-10,22-23,25H,3,6-8H2,(H,20,24)(H,21,26)
InChIKeyAVGUXHSVMSVORI-UHFFFAOYSA-N
MW378.81 g/mol
LogP1.94
Rot. Bonds7

About N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide

N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide (PubChem CID 108540157) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide
PubChem CID108540157
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC NameN-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide
SMILESO=C(CCc1ccc(Cl)cc1)NCCNC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C18H19ClN2O5/c19-13-4-1-11(2-5-13)3-6-16(24)20-7-8-21-18(26)12-9-14(22)17(25)15(23)10-12/h1-2,4-5,9-10,22-23,25H,3,6-8H2,(H,20,24)(H,21,26)
InChIKeyAVGUXHSVMSVORI-UHFFFAOYSA-N
XLogP1.94
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide
CID 108540155
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide
CID 108542293
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 108542124
N-[2-[4-(4-chlorophenyl)butanoylamino]ethyl]benzamide
CID 110309420
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-2-ethylbutanamide
CID 108542578
3,5-dihydroxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
CID 108542531
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-2,2-dimethylpropanamide
CID 108542872
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,3-dimethylbutanamide
CID 108574334
4-chloro-N-[4-[2-(4-fluorophenyl)ethylamino]-4-oxobutyl]benzamide
CID 27256594
3-(4-chlorophenyl)-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]propanamide
CID 108541625
N-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide
CID 108540173
1-N,3-N-bis[2-(4-chlorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 1242332

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide (CID 108540157) is N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide is O=C(CCc1ccc(Cl)cc1)NCCNC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide?
The InChIKey is AVGUXHSVMSVORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5/c19-13-4-1-11(2-5-13)3-6-16(24)20-7-8-21-18(26)12-9-14(22)17(25)15(23)10-12/h1-2,4-5,9-10,22-23,25H,3,6-8H2,(H,20,24)(H,21,26).
What are the key properties of N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide?
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide has a molecular weight of 378.81 g/mol, XLogP of 1.94, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 108540157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).