(4R)-N-(2,2-diethyl-1,3-benzodioxol-5-yl)-4-hydroxy-4-methylazepane-1-carboxamide

C19H28N2O4 — CID 125139785

IUPAC(4R)-N-(2,2-diethyl-1,3-benzodioxol-5-yl)-4-hydroxy-4-methylazepane-1-carboxamide
SMILESCCC1(CC)Oc2ccc(NC(=O)N3CCC[C@@](C)(O)CC3)cc2O1
InChIInChI=1S/C19H28N2O4/c1-4-19(5-2)24-15-8-7-14(13-16(15)25-19)20-17(22)21-11-6-9-18(3,23)10-12-21/h7-8,13,23H,4-6,9-12H2,1-3H3,(H,20,22)/t18-/m1/s1
InChIKeyTWXXTUXLJRAFNS-GOSISDBHSA-N
MW348.44 g/mol
LogP3.74
Rot. Bonds3

About (4R)-N-(2,2-diethyl-1,3-benzodioxol-5-yl)-4-hydroxy-4-methylazepane-1-carboxamide

(4R)-N-(2,2-diethyl-1,3-benzodioxol-5-yl)-4-hydroxy-4-methylazepane-1-carboxamide (PubChem CID 125139785) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (4R)-N-(2,2-diethyl-1,3-benzodioxol-5-yl)-4-hydroxy-4-methylazepane-1-carboxamide.

Molecular Properties

Compound Name(4R)-N-(2,2-diethyl-1,3-benzodioxol-5-yl)-4-hydroxy-4-methylazepane-1-carboxamide
PubChem CID125139785
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(4R)-N-(2,2-diethyl-1,3-benzodioxol-5-yl)-4-hydroxy-4-methylazepane-1-carboxamide
SMILESCCC1(CC)Oc2ccc(NC(=O)N3CCC[C@@](C)(O)CC3)cc2O1
InChIInChI=1S/C19H28N2O4/c1-4-19(5-2)24-15-8-7-14(13-16(15)25-19)20-17(22)21-11-6-9-18(3,23)10-12-21/h7-8,13,23H,4-6,9-12H2,1-3H3,(H,20,22)/t18-/m1/s1
InChIKeyTWXXTUXLJRAFNS-GOSISDBHSA-N
XLogP3.74
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-(2,2-diethyl-1,3-benzodioxol-5-yl)-4-hydroxy-4-methylazepane-1-carboxamide?
The IUPAC name of (4R)-N-(2,2-diethyl-1,3-benzodioxol-5-yl)-4-hydroxy-4-methylazepane-1-carboxamide (CID 125139785) is (4R)-N-(2,2-diethyl-1,3-benzodioxol-5-yl)-4-hydroxy-4-methylazepane-1-carboxamide.
What is the SMILES notation for (4R)-N-(2,2-diethyl-1,3-benzodioxol-5-yl)-4-hydroxy-4-methylazepane-1-carboxamide?
The canonical SMILES for (4R)-N-(2,2-diethyl-1,3-benzodioxol-5-yl)-4-hydroxy-4-methylazepane-1-carboxamide is CCC1(CC)Oc2ccc(NC(=O)N3CCC[C@@](C)(O)CC3)cc2O1.
What is the InChIKey of (4R)-N-(2,2-diethyl-1,3-benzodioxol-5-yl)-4-hydroxy-4-methylazepane-1-carboxamide?
The InChIKey is TWXXTUXLJRAFNS-GOSISDBHSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-4-19(5-2)24-15-8-7-14(13-16(15)25-19)20-17(22)21-11-6-9-18(3,23)10-12-21/h7-8,13,23H,4-6,9-12H2,1-3H3,(H,20,22)/t18-/m1/s1.
What are the key properties of (4R)-N-(2,2-diethyl-1,3-benzodioxol-5-yl)-4-hydroxy-4-methylazepane-1-carboxamide?
(4R)-N-(2,2-diethyl-1,3-benzodioxol-5-yl)-4-hydroxy-4-methylazepane-1-carboxamide has a molecular weight of 348.44 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(2,2-diethyl-1,3-benzodioxol-5-yl)-4-hydroxy-4-methylazepane-1-carboxamide is sourced from PubChem (CID 125139785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).