3,4,5-trimethoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide

C21H26N2O5 — CID 17193980

IUPAC3,4,5-trimethoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O5/c1-13(2)10-19(24)22-15-6-8-16(9-7-15)23-21(25)14-11-17(26-3)20(28-5)18(12-14)27-4/h6-9,11-13H,10H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyWEGBJGKTUMWQAU-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.95
Rot. Bonds8

About 3,4,5-trimethoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide

3,4,5-trimethoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide (PubChem CID 17193980) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide
PubChem CID17193980
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name3,4,5-trimethoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O5/c1-13(2)10-19(24)22-15-6-8-16(9-7-15)23-21(25)14-11-17(26-3)20(28-5)18(12-14)27-4/h6-9,11-13H,10H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyWEGBJGKTUMWQAU-UHFFFAOYSA-N
XLogP3.95
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4,5-trimethoxy-N-[4-(2-methylpropylamino)phenyl]benzamide
CID 112980351
N-[4-(1-hydroxyethyl)phenyl]-3,4,5-trimethoxybenzamide
CID 91676904
N-(4-methoxyphenyl)-4-(3-methylbutanoylamino)benzamide
CID 2994922
N-(4-chlorophenyl)-3,4,5-trimethoxybenzamide
CID 692739
3,4,5-trimethoxy-N-(3-methoxy-4-propan-2-yloxyphenyl)benzamide
CID 26435232
methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate
CID 17194141
2-hydroxy-N-[4-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]acetamide
CID 155810557
5-fluoro-2-methoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide
CID 33037269
tert-butyl N-[2-oxo-2-[4-[(3,4,5-trimethoxybenzoyl)amino]anilino]ethyl]carbamate
CID 108916894
3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 4578304
N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide
CID 91398084
N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5-trimethoxybenzamide
CID 4024378

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide (CID 17193980) is 3,4,5-trimethoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide is COc1cc(C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide?
The InChIKey is WEGBJGKTUMWQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-13(2)10-19(24)22-15-6-8-16(9-7-15)23-21(25)14-11-17(26-3)20(28-5)18(12-14)27-4/h6-9,11-13H,10H2,1-5H3,(H,22,24)(H,23,25).
What are the key properties of 3,4,5-trimethoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide?
3,4,5-trimethoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide has a molecular weight of 386.45 g/mol, XLogP of 3.95, 8 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-[4-(3-methylbutanoylamino)phenyl]benzamide is sourced from PubChem (CID 17193980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).