1-[2-[2-(diethylcarbamoyl)anilino]-2-oxoethyl]cycloheptane-1-carboxylic acid

C21H30N2O4 — CID 47704266

IUPAC1-[2-[2-(diethylcarbamoyl)anilino]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCCN(CC)C(=O)c1ccccc1NC(=O)CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C21H30N2O4/c1-3-23(4-2)19(25)16-11-7-8-12-17(16)22-18(24)15-21(20(26)27)13-9-5-6-10-14-21/h7-8,11-12H,3-6,9-10,13-15H2,1-2H3,(H,22,24)(H,26,27)
InChIKeyXAXMSNVEUWHZBV-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.92
Rot. Bonds7

About 1-[2-[2-(diethylcarbamoyl)anilino]-2-oxoethyl]cycloheptane-1-carboxylic acid

1-[2-[2-(diethylcarbamoyl)anilino]-2-oxoethyl]cycloheptane-1-carboxylic acid (PubChem CID 47704266) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-[2-[2-(diethylcarbamoyl)anilino]-2-oxoethyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(diethylcarbamoyl)anilino]-2-oxoethyl]cycloheptane-1-carboxylic acid
PubChem CID47704266
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name1-[2-[2-(diethylcarbamoyl)anilino]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCCN(CC)C(=O)c1ccccc1NC(=O)CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C21H30N2O4/c1-3-23(4-2)19(25)16-11-7-8-12-17(16)22-18(24)15-21(20(26)27)13-9-5-6-10-14-21/h7-8,11-12H,3-6,9-10,13-15H2,1-2H3,(H,22,24)(H,26,27)
InChIKeyXAXMSNVEUWHZBV-UHFFFAOYSA-N
XLogP3.92
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(2-methyl-3-pyridinyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 79041898
2-[(2-benzylsulfanylacetyl)amino]-N,N-diethylbenzamide
CID 2985073
4-[2-(diethylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid
CID 47704268
2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]benzoic acid
CID 65242547
1-[2-[(5-hydroxynaphthalen-1-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 17422094
1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 39965923
1-[2-(2,6-dibromoanilino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 107596796
1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43402226
1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43579885
1-[2-(4-hydroxyanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 17442656
1-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]cyclohexane-1-carboxylic acid
CID 24535569
N,N-diethyl-2-(2-methylsulfanylpropanoylamino)benzamide
CID 47383171

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(diethylcarbamoyl)anilino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-(diethylcarbamoyl)anilino]-2-oxoethyl]cycloheptane-1-carboxylic acid (CID 47704266) is 1-[2-[2-(diethylcarbamoyl)anilino]-2-oxoethyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(diethylcarbamoyl)anilino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-(diethylcarbamoyl)anilino]-2-oxoethyl]cycloheptane-1-carboxylic acid is CCN(CC)C(=O)c1ccccc1NC(=O)CC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[2-[2-(diethylcarbamoyl)anilino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The InChIKey is XAXMSNVEUWHZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-3-23(4-2)19(25)16-11-7-8-12-17(16)22-18(24)15-21(20(26)27)13-9-5-6-10-14-21/h7-8,11-12H,3-6,9-10,13-15H2,1-2H3,(H,22,24)(H,26,27).
What are the key properties of 1-[2-[2-(diethylcarbamoyl)anilino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
1-[2-[2-(diethylcarbamoyl)anilino]-2-oxoethyl]cycloheptane-1-carboxylic acid has a molecular weight of 374.48 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(diethylcarbamoyl)anilino]-2-oxoethyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 47704266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).