5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid

C17H24N2O4 — CID 119137875

IUPAC5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1cc(NC(=O)CC(C)(C)CC(=O)O)ccc1C(=O)N(C)C
InChIInChI=1S/C17H24N2O4/c1-11-8-12(6-7-13(11)16(23)19(4)5)18-14(20)9-17(2,3)10-15(21)22/h6-8H,9-10H2,1-5H3,(H,18,20)(H,21,22)
InChIKeySKXRRIDMIOQBRC-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.53
Rot. Bonds6

About 5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid

5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 119137875) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID119137875
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1cc(NC(=O)CC(C)(C)CC(=O)O)ccc1C(=O)N(C)C
InChIInChI=1S/C17H24N2O4/c1-11-8-12(6-7-13(11)16(23)19(4)5)18-14(20)9-17(2,3)10-15(21)22/h6-8H,9-10H2,1-5H3,(H,18,20)(H,21,22)
InChIKeySKXRRIDMIOQBRC-UHFFFAOYSA-N
XLogP2.53
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-aminoacetyl)amino]-N,N,2-trimethylbenzamide
CID 119332625
4-acetamido-N,N,2-trimethylbenzamide
CID 21338871
4-(4-aminobutanoylamino)-N,N,2-trimethylbenzamide
CID 119332645
4-(4-aminopentanoylamino)-N,N,2-trimethylbenzamide
CID 120563222
5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 2732371
5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 114049207
5-[(2-chloroacetyl)amino]-N,N,2-trimethylbenzamide
CID 166403824
5-(4-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 3345535
5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 56816642
3,3-dimethyl-5-(3-methyl-4-pyridin-3-yloxyanilino)-5-oxopentanoic acid
CID 47704346
5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62935420
4-[3-(2-aminophenyl)propanoylamino]-N,N,2-trimethylbenzamide;hydrochloride
CID 120611177

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid (CID 119137875) is 5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid is Cc1cc(NC(=O)CC(C)(C)CC(=O)O)ccc1C(=O)N(C)C.
What is the InChIKey of 5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is SKXRRIDMIOQBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-11-8-12(6-7-13(11)16(23)19(4)5)18-14(20)9-17(2,3)10-15(21)22/h6-8H,9-10H2,1-5H3,(H,18,20)(H,21,22).
What are the key properties of 5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid?
5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 119137875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).