2-[(3-bromo-5-methoxy-4-propoxybenzoyl)-cyclopropylamino]acetic acid

C16H20BrNO5 — CID 119194756

IUPAC2-[(3-bromo-5-methoxy-4-propoxybenzoyl)-cyclopropylamino]acetic acid
SMILESCCCOc1c(Br)cc(C(=O)N(CC(=O)O)C2CC2)cc1OC
InChIInChI=1S/C16H20BrNO5/c1-3-6-23-15-12(17)7-10(8-13(15)22-2)16(21)18(9-14(19)20)11-4-5-11/h7-8,11H,3-6,9H2,1-2H3,(H,19,20)
InChIKeyXSMBXIHVICAQST-UHFFFAOYSA-N
MW386.24 g/mol
LogP2.94
Rot. Bonds8

About 2-[(3-bromo-5-methoxy-4-propoxybenzoyl)-cyclopropylamino]acetic acid

2-[(3-bromo-5-methoxy-4-propoxybenzoyl)-cyclopropylamino]acetic acid (PubChem CID 119194756) has the molecular formula C16H20BrNO5 and a molecular weight of 386.24 g/mol. Its IUPAC name is 2-[(3-bromo-5-methoxy-4-propoxybenzoyl)-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-methoxy-4-propoxybenzoyl)-cyclopropylamino]acetic acid
PubChem CID119194756
Molecular FormulaC16H20BrNO5
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Name2-[(3-bromo-5-methoxy-4-propoxybenzoyl)-cyclopropylamino]acetic acid
SMILESCCCOc1c(Br)cc(C(=O)N(CC(=O)O)C2CC2)cc1OC
InChIInChI=1S/C16H20BrNO5/c1-3-6-23-15-12(17)7-10(8-13(15)22-2)16(21)18(9-14(19)20)11-4-5-11/h7-8,11H,3-6,9H2,1-2H3,(H,19,20)
InChIKeyXSMBXIHVICAQST-UHFFFAOYSA-N
XLogP2.94
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 94718590
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-cyclopropylamino]acetic acid
CID 119195213
3-bromo-N-ethyl-5-methoxy-N-(2-methylprop-2-enyl)-4-propoxybenzamide
CID 78800180
3-bromo-N,5-dimethoxy-4-propoxybenzamide
CID 51279320
3-bromo-N-(3,5-dimethylphenyl)-5-methoxy-N-methyl-4-propoxybenzamide
CID 55918241
2-[cyclopropyl-(3,5-dimethoxybenzoyl)amino]acetic acid
CID 60825353
3-bromo-5-methoxy-N-methyl-N-(2-phenoxyethyl)-4-propoxybenzamide
CID 55344036
3-bromo-5-methoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-propoxybenzamide
CID 31177545
3-bromo-N-butyl-5-methoxy-4-propoxybenzamide
CID 18106222
3-bromo-4-ethoxy-5-methoxy-N,N-dimethylbenzamide
CID 78784050
3-bromo-5-methoxy-N-phenyl-4-propoxybenzamide
CID 3931758

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methoxy-4-propoxybenzoyl)-cyclopropylamino]acetic acid?
The IUPAC name of 2-[(3-bromo-5-methoxy-4-propoxybenzoyl)-cyclopropylamino]acetic acid (CID 119194756) is 2-[(3-bromo-5-methoxy-4-propoxybenzoyl)-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[(3-bromo-5-methoxy-4-propoxybenzoyl)-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[(3-bromo-5-methoxy-4-propoxybenzoyl)-cyclopropylamino]acetic acid is CCCOc1c(Br)cc(C(=O)N(CC(=O)O)C2CC2)cc1OC.
What is the InChIKey of 2-[(3-bromo-5-methoxy-4-propoxybenzoyl)-cyclopropylamino]acetic acid?
The InChIKey is XSMBXIHVICAQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO5/c1-3-6-23-15-12(17)7-10(8-13(15)22-2)16(21)18(9-14(19)20)11-4-5-11/h7-8,11H,3-6,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[(3-bromo-5-methoxy-4-propoxybenzoyl)-cyclopropylamino]acetic acid?
2-[(3-bromo-5-methoxy-4-propoxybenzoyl)-cyclopropylamino]acetic acid has a molecular weight of 386.24 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methoxy-4-propoxybenzoyl)-cyclopropylamino]acetic acid is sourced from PubChem (CID 119194756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).