(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide

C23H28N2O4 — CID 7323824

IUPAC(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide
SMILESCC(C)c1ccc(NC(=O)C[C@@H](C)CC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H28N2O4/c1-15(2)18-5-7-19(8-6-18)25-23(27)11-16(3)10-22(26)24-13-17-4-9-20-21(12-17)29-14-28-20/h4-9,12,15-16H,10-11,13-14H2,1-3H3,(H,24,26)(H,25,27)/t16-/m0/s1
InChIKeyZKKSWSCBAKGEJE-INIZCTEOSA-N
MW396.49 g/mol
LogP4.21
Rot. Bonds8

About (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide (PubChem CID 7323824) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide
PubChem CID7323824
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide
SMILESCC(C)c1ccc(NC(=O)C[C@@H](C)CC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H28N2O4/c1-15(2)18-5-7-19(8-6-18)25-23(27)11-16(3)10-22(26)24-13-17-4-9-20-21(12-17)29-14-28-20/h4-9,12,15-16H,10-11,13-14H2,1-3H3,(H,24,26)(H,25,27)/t16-/m0/s1
InChIKeyZKKSWSCBAKGEJE-INIZCTEOSA-N
XLogP4.21
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide
CID 42728024
N-[(4-fluorophenyl)methyl]-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide
CID 5122377
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028611
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide
CID 110374427
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23850917
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8531585
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 110769403
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide
CID 82118419
N-(4-acetamidophenyl)-2-(1,3-benzodioxol-5-yl)acetamide
CID 110767424
1-(1,3-benzodioxol-5-yl)-3-[[4-[(1R)-1-hydroxyethyl]phenyl]methyl]urea
CID 94504177
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide
CID 39083640

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide?
The IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide (CID 7323824) is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide.
What is the SMILES notation for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide?
The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide is CC(C)c1ccc(NC(=O)C[C@@H](C)CC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide?
The InChIKey is ZKKSWSCBAKGEJE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15(2)18-5-7-19(8-6-18)25-23(27)11-16(3)10-22(26)24-13-17-4-9-20-21(12-17)29-14-28-20/h4-9,12,15-16H,10-11,13-14H2,1-3H3,(H,24,26)(H,25,27)/t16-/m0/s1.
What are the key properties of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide?
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide has a molecular weight of 396.49 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide is sourced from PubChem (CID 7323824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).