(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide

C22H22N2O4 — CID 92709119

IUPAC(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide
SMILESCOc1ccc([C@@H](CC(=O)NCc2ccc3c(c2)OCO3)n2cccc2)cc1
InChIInChI=1S/C22H22N2O4/c1-26-18-7-5-17(6-8-18)19(24-10-2-3-11-24)13-22(25)23-14-16-4-9-20-21(12-16)28-15-27-20/h2-12,19H,13-15H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyVSQOPSCNRXKKLY-LJQANCHMSA-N
MW378.43 g/mol
LogP3.52
Rot. Bonds7

About (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide (PubChem CID 92709119) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide.

Molecular Properties

Compound Name(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide
PubChem CID92709119
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide
SMILESCOc1ccc([C@@H](CC(=O)NCc2ccc3c(c2)OCO3)n2cccc2)cc1
InChIInChI=1S/C22H22N2O4/c1-26-18-7-5-17(6-8-18)19(24-10-2-3-11-24)13-22(25)23-14-16-4-9-20-21(12-16)28-15-27-20/h2-12,19H,13-15H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyVSQOPSCNRXKKLY-LJQANCHMSA-N
XLogP3.52
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 46342720
(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one
CID 92709157
(3R)-N-[(4-methoxyphenyl)methyl]-3-(3-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 92709852
N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropanamide
CID 46342870
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109022582
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274
(3R)-3-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanamide
CID 92709032
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 133238734
(2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 72714681
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea
CID 7945140
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanamide
CID 3238528
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide?
The IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide (CID 92709119) is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide.
What is the SMILES notation for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide?
The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide is COc1ccc([C@@H](CC(=O)NCc2ccc3c(c2)OCO3)n2cccc2)cc1.
What is the InChIKey of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide?
The InChIKey is VSQOPSCNRXKKLY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-26-18-7-5-17(6-8-18)19(24-10-2-3-11-24)13-22(25)23-14-16-4-9-20-21(12-16)28-15-27-20/h2-12,19H,13-15H2,1H3,(H,23,25)/t19-/m1/s1.
What are the key properties of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide?
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide has a molecular weight of 378.43 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide is sourced from PubChem (CID 92709119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).