N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide

C15H16N2O4 — CID 95982465

IUPACN-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1cccc1[C@H](O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O4/c1-17-6-2-3-11(17)12(18)8-16-15(19)10-4-5-13-14(7-10)21-9-20-13/h2-7,12,18H,8-9H2,1H3,(H,16,19)/t12-/m1/s1
InChIKeyAQSNGAQYTGHJNE-GFCCVEGCSA-N
MW288.30 g/mol
LogP1.22
Rot. Bonds4

About N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 95982465) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID95982465
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC NameN-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1cccc1[C@H](O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O4/c1-17-6-2-3-11(17)12(18)8-16-15(19)10-4-5-13-14(7-10)21-9-20-13/h2-7,12,18H,8-9H2,1H3,(H,16,19)/t12-/m1/s1
InChIKeyAQSNGAQYTGHJNE-GFCCVEGCSA-N
XLogP1.22
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42219112
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 71788660
methyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate
CID 95982482
1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea
CID 99998137
N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide
CID 103771408
2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid
CID 65217974
2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220302
N-[(2R)-2-(ethylamino)propyl]-1,3-benzodioxole-5-carboxamide
CID 120651877
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide
CID 90496233
4-ethoxy-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzamide
CID 90496212
3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid
CID 81064781
N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2,5-dimethylbenzamide
CID 95982457

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 95982465) is N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide is Cn1cccc1[C@H](O)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is AQSNGAQYTGHJNE-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-17-6-2-3-11(17)12(18)8-16-15(19)10-4-5-13-14(7-10)21-9-20-13/h2-7,12,18H,8-9H2,1H3,(H,16,19)/t12-/m1/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 288.30 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 95982465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).