5-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-3,3-dimethyl-5-oxopentanoic acid

C19H27ClN2O5 — CID 34354427

IUPAC5-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCCN(CC)C(=O)COc1ccc(NC(=O)CC(C)(C)CC(=O)O)cc1Cl
InChIInChI=1S/C19H27ClN2O5/c1-5-22(6-2)17(24)12-27-15-8-7-13(9-14(15)20)21-16(23)10-19(3,4)11-18(25)26/h7-9H,5-6,10-12H2,1-4H3,(H,21,23)(H,25,26)
InChIKeyWWPILYXJSWFIDB-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.42
Rot. Bonds10

About 5-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-3,3-dimethyl-5-oxopentanoic acid

5-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 34354427) has the molecular formula C19H27ClN2O5 and a molecular weight of 398.89 g/mol. Its IUPAC name is 5-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID34354427
Molecular FormulaC19H27ClN2O5
Molecular Weight398.89 g/mol
Exact Mass398.16
IUPAC Name5-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCCN(CC)C(=O)COc1ccc(NC(=O)CC(C)(C)CC(=O)O)cc1Cl
InChIInChI=1S/C19H27ClN2O5/c1-5-22(6-2)17(24)12-27-15-8-7-13(9-14(15)20)21-16(23)10-19(3,4)11-18(25)26/h7-9H,5-6,10-12H2,1-4H3,(H,21,23)(H,25,26)
InChIKeyWWPILYXJSWFIDB-UHFFFAOYSA-N
XLogP3.42
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-(2-chlorophenoxy)acetamide
CID 55611272
2-[2-chloro-4-[(2-phenylsulfanylacetyl)amino]phenoxy]-N,N-diethylacetamide
CID 39171702
2-(4-aminophenyl)-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]acetamide
CID 119717697
N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119717715
N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-propan-2-yloxypropanamide
CID 55611108
4-amino-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-methoxybutanamide
CID 120588524
2-[[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180625
N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3,4-difluorobenzamide
CID 39171469
3-bromo-N-[2-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-2-oxoethyl]benzamide
CID 46423639
N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-ethoxybenzamide
CID 55872621
N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 39171394
3-amino-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]benzamide;hydrochloride
CID 119717718

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-3,3-dimethyl-5-oxopentanoic acid (CID 34354427) is 5-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-3,3-dimethyl-5-oxopentanoic acid is CCN(CC)C(=O)COc1ccc(NC(=O)CC(C)(C)CC(=O)O)cc1Cl.
What is the InChIKey of 5-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is WWPILYXJSWFIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O5/c1-5-22(6-2)17(24)12-27-15-8-7-13(9-14(15)20)21-16(23)10-19(3,4)11-18(25)26/h7-9H,5-6,10-12H2,1-4H3,(H,21,23)(H,25,26).
What are the key properties of 5-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-3,3-dimethyl-5-oxopentanoic acid?
5-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 398.89 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]anilino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 34354427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).