N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide

C19H26N2O4 — CID 4010093

IUPACN-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(C)(NC(=O)c1ccc2c(c1)OCO2)C(=O)NC1CCCCC1
InChIInChI=1S/C19H26N2O4/c1-3-19(2,18(23)20-14-7-5-4-6-8-14)21-17(22)13-9-10-15-16(11-13)25-12-24-15/h9-11,14H,3-8,12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyCTWBECQVGHLLQH-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.76
Rot. Bonds5

About N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4010093) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID4010093
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC NameN-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(C)(NC(=O)c1ccc2c(c1)OCO2)C(=O)NC1CCCCC1
InChIInChI=1S/C19H26N2O4/c1-3-19(2,18(23)20-14-7-5-4-6-8-14)21-17(22)13-9-10-15-16(11-13)25-12-24-15/h9-11,14H,3-8,12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyCTWBECQVGHLLQH-UHFFFAOYSA-N
XLogP2.76
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 4010093) is N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide is CCC(C)(NC(=O)c1ccc2c(c1)OCO2)C(=O)NC1CCCCC1.
What is the InChIKey of N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is CTWBECQVGHLLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-3-19(2,18(23)20-14-7-5-4-6-8-14)21-17(22)13-9-10-15-16(11-13)25-12-24-15/h9-11,14H,3-8,12H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4010093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).