N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide

C18H28N2O5 — CID 108538157

IUPACN-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide
SMILESCCC(CC)C(=O)NCCNC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H28N2O5/c1-6-12(7-2)17(21)19-8-9-20-18(22)13-10-14(23-3)16(25-5)15(11-13)24-4/h10-12H,6-9H2,1-5H3,(H,19,21)(H,20,22)
InChIKeyFWVPWBJRMYRNAA-UHFFFAOYSA-N
MW352.43 g/mol
LogP1.99
Rot. Bonds10

About N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide

N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide (PubChem CID 108538157) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide
PubChem CID108538157
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC NameN-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide
SMILESCCC(CC)C(=O)NCCNC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H28N2O5/c1-6-12(7-2)17(21)19-8-9-20-18(22)13-10-14(23-3)16(25-5)15(11-13)24-4/h10-12H,6-9H2,1-5H3,(H,19,21)(H,20,22)
InChIKeyFWVPWBJRMYRNAA-UHFFFAOYSA-N
XLogP1.99
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.99
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

methyl N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]carbamate
CID 108570777
N-(3-hydroxypentyl)-3,4,5-trimethoxybenzamide
CID 115703422
N-[2-(diethylcarbamoylamino)ethyl]-3,4,5-trimethoxybenzamide
CID 108570778
N-decyl-3,4,5-trimethoxybenzamide
CID 5067444
N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-3,4,5-trimethoxybenzamide
CID 108538120
N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide
CID 2315964
3,4,5-trimethoxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]benzamide
CID 177491562
2-methylpropyl N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]carbamate
CID 108570771
N-(4-amino-4-oxobutyl)-3,4,5-trimethoxybenzamide
CID 5235271
N-(4-bromopentyl)-3,4,5-trimethoxybenzamide
CID 106131338
N-[2-(2-ethylphenoxy)ethyl]-3,4,5-trimethoxybenzamide
CID 113099864
dimethyl-[3-[(3,4,5-trimethoxybenzoyl)amino]propyl]azanium
CID 2315963

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide (CID 108538157) is N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide is CCC(CC)C(=O)NCCNC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is FWVPWBJRMYRNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-6-12(7-2)17(21)19-8-9-20-18(22)13-10-14(23-3)16(25-5)15(11-13)24-4/h10-12H,6-9H2,1-5H3,(H,19,21)(H,20,22).
What are the key properties of N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide?
N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 352.43 g/mol, XLogP of 1.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 108538157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).