2-[[4-(difluoromethoxy)-3-methoxybenzoyl]-propylamino]acetic acid

C14H17F2NO5 — CID 119204959

IUPAC2-[[4-(difluoromethoxy)-3-methoxybenzoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C14H17F2NO5/c1-3-6-17(8-12(18)19)13(20)9-4-5-10(22-14(15)16)11(7-9)21-2/h4-5,7,14H,3,6,8H2,1-2H3,(H,18,19)
InChIKeyJLAVQVVKAJCKPI-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.23
Rot. Bonds8

About 2-[[4-(difluoromethoxy)-3-methoxybenzoyl]-propylamino]acetic acid

2-[[4-(difluoromethoxy)-3-methoxybenzoyl]-propylamino]acetic acid (PubChem CID 119204959) has the molecular formula C14H17F2NO5 and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-methoxybenzoyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3-methoxybenzoyl]-propylamino]acetic acid
PubChem CID119204959
Molecular FormulaC14H17F2NO5
Molecular Weight317.29 g/mol
Exact Mass317.11
IUPAC Name2-[[4-(difluoromethoxy)-3-methoxybenzoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C14H17F2NO5/c1-3-6-17(8-12(18)19)13(20)9-4-5-10(22-14(15)16)11(7-9)21-2/h4-5,7,14H,3,6,8H2,1-2H3,(H,18,19)
InChIKeyJLAVQVVKAJCKPI-UHFFFAOYSA-N
XLogP2.23
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid
CID 119954510
N-butyl-4-(difluoromethoxy)-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 55661909
2-[[3-(difluoromethoxy)-4-methoxybenzoyl]-methylamino]acetic acid
CID 119171808
4-(difluoromethoxy)-3-methoxy-N-propylbenzamide
CID 78768368
N-(2-aminoethyl)-4-(difluoromethoxy)-3-methoxy-N-(2-phenylethyl)benzamide;hydrochloride
CID 120886341
N-(1-aminopropan-2-yl)-4-(difluoromethoxy)-3-methoxy-N-methylbenzamide;hydrochloride
CID 119584895
3-fluoro-4-methoxy-N,N-dipropylbenzamide
CID 86906434
2-[ethyl-(3-methoxy-4-methylbenzoyl)amino]acetic acid
CID 54900774
N-[4-(diethylcarbamoyl)phenyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 8503672
2-[(2-methoxy-5-methylbenzoyl)-propylamino]acetic acid
CID 61008916
2-[(4-fluoro-3-methoxybenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 81283722
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid
CID 61012005

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3-methoxybenzoyl]-propylamino]acetic acid?
The IUPAC name of 2-[[4-(difluoromethoxy)-3-methoxybenzoyl]-propylamino]acetic acid (CID 119204959) is 2-[[4-(difluoromethoxy)-3-methoxybenzoyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-methoxybenzoyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3-methoxybenzoyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1ccc(OC(F)F)c(OC)c1.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3-methoxybenzoyl]-propylamino]acetic acid?
The InChIKey is JLAVQVVKAJCKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO5/c1-3-6-17(8-12(18)19)13(20)9-4-5-10(22-14(15)16)11(7-9)21-2/h4-5,7,14H,3,6,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[[4-(difluoromethoxy)-3-methoxybenzoyl]-propylamino]acetic acid?
2-[[4-(difluoromethoxy)-3-methoxybenzoyl]-propylamino]acetic acid has a molecular weight of 317.29 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3-methoxybenzoyl]-propylamino]acetic acid is sourced from PubChem (CID 119204959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).