8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid

C18H27NO6 — CID 22040273

IUPAC8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid
SMILESCOc1cc(C(=O)NCCCCCCCC(=O)O)cc(OC)c1OC
InChIInChI=1S/C18H27NO6/c1-23-14-11-13(12-15(24-2)17(14)25-3)18(22)19-10-8-6-4-5-7-9-16(20)21/h11-12H,4-10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyQTYDYWNEMMGRBC-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.87
Rot. Bonds12

About 8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid

8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid (PubChem CID 22040273) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is 8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid.

Molecular Properties

Compound Name8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid
PubChem CID22040273
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid
SMILESCOc1cc(C(=O)NCCCCCCCC(=O)O)cc(OC)c1OC
InChIInChI=1S/C18H27NO6/c1-23-14-11-13(12-15(24-2)17(14)25-3)18(22)19-10-8-6-4-5-7-9-16(20)21/h11-12H,4-10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyQTYDYWNEMMGRBC-UHFFFAOYSA-N
XLogP2.87
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.87
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

6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid
CID 30627
5-[(3-chloro-4,5-dimethoxybenzoyl)amino]pentanoic acid
CID 62032676
N-decyl-3,4,5-trimethoxybenzamide
CID 5067444
7-[(3-methoxy-4-methylbenzoyl)amino]heptanoic acid
CID 24701058
6-[(5,6,7-trimethoxynaphthalene-2-carbonyl)amino]hexanoic acid
CID 110181550
N-(4-amino-4-oxobutyl)-3,4,5-trimethoxybenzamide
CID 5235271
6-[(4-hydroxy-3-methoxybenzoyl)amino]hexanoic acid
CID 54200792
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
6-[(4-fluoro-3-methoxybenzoyl)amino]hexanoic acid
CID 81283430
4-[[4-(difluoromethoxy)-3,5-dimethoxybenzoyl]amino]butanoic acid
CID 119352935
5-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]pentanoic acid
CID 119234484
N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide
CID 2315964

Frequently Asked Questions

What is the IUPAC name of 8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid?
The IUPAC name of 8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid (CID 22040273) is 8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid.
What is the SMILES notation for 8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid?
The canonical SMILES for 8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid is COc1cc(C(=O)NCCCCCCCC(=O)O)cc(OC)c1OC.
What is the InChIKey of 8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid?
The InChIKey is QTYDYWNEMMGRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6/c1-23-14-11-13(12-15(24-2)17(14)25-3)18(22)19-10-8-6-4-5-7-9-16(20)21/h11-12H,4-10H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid?
8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid has a molecular weight of 353.42 g/mol, XLogP of 2.87, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid is sourced from PubChem (CID 22040273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).