propan-2-yl 4-[(3,4,5-trimethoxybenzoyl)amino]butanoate

C17H25NO6 — CID 3092235

IUPACpropan-2-yl 4-[(3,4,5-trimethoxybenzoyl)amino]butanoate
SMILESCOc1cc(C(=O)NCCCC(=O)OC(C)C)cc(OC)c1OC
InChIInChI=1S/C17H25NO6/c1-11(2)24-15(19)7-6-8-18-17(20)12-9-13(21-3)16(23-5)14(10-12)22-4/h9-11H,6-8H2,1-5H3,(H,18,20)
InChIKeyCVLCGJLBUIGYMZ-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.17
Rot. Bonds9

About propan-2-yl 4-[(3,4,5-trimethoxybenzoyl)amino]butanoate

propan-2-yl 4-[(3,4,5-trimethoxybenzoyl)amino]butanoate (PubChem CID 3092235) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is propan-2-yl 4-[(3,4,5-trimethoxybenzoyl)amino]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(3,4,5-trimethoxybenzoyl)amino]butanoate
PubChem CID3092235
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Namepropan-2-yl 4-[(3,4,5-trimethoxybenzoyl)amino]butanoate
SMILESCOc1cc(C(=O)NCCCC(=O)OC(C)C)cc(OC)c1OC
InChIInChI=1S/C17H25NO6/c1-11(2)24-15(19)7-6-8-18-17(20)12-9-13(21-3)16(23-5)14(10-12)22-4/h9-11H,6-8H2,1-5H3,(H,18,20)
InChIKeyCVLCGJLBUIGYMZ-UHFFFAOYSA-N
XLogP2.17
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-4-oxobutyl)-3,4,5-trimethoxybenzamide
CID 5235271
N-(4-bromopentyl)-3,4,5-trimethoxybenzamide
CID 106131338
8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid
CID 22040273
6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid
CID 30627
N-decyl-3,4,5-trimethoxybenzamide
CID 5067444
N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide
CID 2315964
dimethyl-[3-[(3,4,5-trimethoxybenzoyl)amino]propyl]azanium
CID 2315963
methyl N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]carbamate
CID 108570777
N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide
CID 108538157
4-[[4-(difluoromethoxy)-3,5-dimethoxybenzoyl]amino]butanoic acid
CID 119352935
2-methylpropyl N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]carbamate
CID 108570771
N-(3-hydroxypentyl)-3,4,5-trimethoxybenzamide
CID 115703422

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(3,4,5-trimethoxybenzoyl)amino]butanoate?
The IUPAC name of propan-2-yl 4-[(3,4,5-trimethoxybenzoyl)amino]butanoate (CID 3092235) is propan-2-yl 4-[(3,4,5-trimethoxybenzoyl)amino]butanoate.
What is the SMILES notation for propan-2-yl 4-[(3,4,5-trimethoxybenzoyl)amino]butanoate?
The canonical SMILES for propan-2-yl 4-[(3,4,5-trimethoxybenzoyl)amino]butanoate is COc1cc(C(=O)NCCCC(=O)OC(C)C)cc(OC)c1OC.
What is the InChIKey of propan-2-yl 4-[(3,4,5-trimethoxybenzoyl)amino]butanoate?
The InChIKey is CVLCGJLBUIGYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6/c1-11(2)24-15(19)7-6-8-18-17(20)12-9-13(21-3)16(23-5)14(10-12)22-4/h9-11H,6-8H2,1-5H3,(H,18,20).
What are the key properties of propan-2-yl 4-[(3,4,5-trimethoxybenzoyl)amino]butanoate?
propan-2-yl 4-[(3,4,5-trimethoxybenzoyl)amino]butanoate has a molecular weight of 339.39 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(3,4,5-trimethoxybenzoyl)amino]butanoate is sourced from PubChem (CID 3092235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).