3-[[2-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]methylamino]-2-methylbenzoic acid

C17H16Cl2N2O4 — CID 17058253

IUPAC3-[[2-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]methylamino]-2-methylbenzoic acid
SMILESCc1c(NCc2cc(Cl)cc(Cl)c2OCC(N)=O)cccc1C(=O)O
InChIInChI=1S/C17H16Cl2N2O4/c1-9-12(17(23)24)3-2-4-14(9)21-7-10-5-11(18)6-13(19)16(10)25-8-15(20)22/h2-6,21H,7-8H2,1H3,(H2,20,22)(H,23,24)
InChIKeyRHYFHIHPFDCKMR-UHFFFAOYSA-N
MW383.23 g/mol
LogP3.48
Rot. Bonds7

About 3-[[2-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]methylamino]-2-methylbenzoic acid

3-[[2-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]methylamino]-2-methylbenzoic acid (PubChem CID 17058253) has the molecular formula C17H16Cl2N2O4 and a molecular weight of 383.23 g/mol. Its IUPAC name is 3-[[2-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]methylamino]-2-methylbenzoic acid
PubChem CID17058253
Molecular FormulaC17H16Cl2N2O4
Molecular Weight383.23 g/mol
Exact Mass382.05
IUPAC Name3-[[2-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]methylamino]-2-methylbenzoic acid
SMILESCc1c(NCc2cc(Cl)cc(Cl)c2OCC(N)=O)cccc1C(=O)O
InChIInChI=1S/C17H16Cl2N2O4/c1-9-12(17(23)24)3-2-4-14(9)21-7-10-5-11(18)6-13(19)16(10)25-8-15(20)22/h2-6,21H,7-8H2,1H3,(H2,20,22)(H,23,24)
InChIKeyRHYFHIHPFDCKMR-UHFFFAOYSA-N
XLogP3.48
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]acetamide;hydrochloride
CID 6473566
3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 17059391
3-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17058986
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 66539892
N-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126126081
2-[2,4-dichloro-6-[(prop-2-enylamino)methyl]phenoxy]acetamide
CID 6473574
3-chloro-N-[[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126119400
3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 17059795
3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzamide
CID 115904226
3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059594
3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid
CID 106528386
3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059607

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]methylamino]-2-methylbenzoic acid (CID 17058253) is 3-[[2-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]methylamino]-2-methylbenzoic acid is Cc1c(NCc2cc(Cl)cc(Cl)c2OCC(N)=O)cccc1C(=O)O.
What is the InChIKey of 3-[[2-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]methylamino]-2-methylbenzoic acid?
The InChIKey is RHYFHIHPFDCKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4/c1-9-12(17(23)24)3-2-4-14(9)21-7-10-5-11(18)6-13(19)16(10)25-8-15(20)22/h2-6,21H,7-8H2,1H3,(H2,20,22)(H,23,24).
What are the key properties of 3-[[2-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]methylamino]-2-methylbenzoic acid?
3-[[2-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]methylamino]-2-methylbenzoic acid has a molecular weight of 383.23 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 17058253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).