N-[1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide

C21H32N2O3 — CID 15991974

IUPACN-[1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCCOc1ccccc1NC(=O)C(NC(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C21H32N2O3/c1-5-26-18-9-7-6-8-17(18)22-21(25)19(14(2)3)23-20(24)16-12-10-15(4)11-13-16/h6-9,14-16,19H,5,10-13H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyNIPIGDMAHDGCHW-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.99
Rot. Bonds7

About N-[1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide

N-[1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 15991974) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is N-[1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
PubChem CID15991974
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC NameN-[1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCCOc1ccccc1NC(=O)C(NC(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C21H32N2O3/c1-5-26-18-9-7-6-8-17(18)22-21(25)19(14(2)3)23-20(24)16-12-10-15(4)11-13-16/h6-9,14-16,19H,5,10-13H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyNIPIGDMAHDGCHW-UHFFFAOYSA-N
XLogP3.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide (CID 15991974) is N-[1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide is CCOc1ccccc1NC(=O)C(NC(=O)C1CCC(C)CC1)C(C)C.
What is the InChIKey of N-[1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is NIPIGDMAHDGCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-5-26-18-9-7-6-8-17(18)22-21(25)19(14(2)3)23-20(24)16-12-10-15(4)11-13-16/h6-9,14-16,19H,5,10-13H2,1-4H3,(H,22,25)(H,23,24).
What are the key properties of N-[1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
N-[1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 360.50 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 15991974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).