4-[[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C20H23N3O2 — CID 126772145

IUPAC4-[[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNC(c2ccc3c(c2)OCCO3)C2CC2)cc(C#N)n1C
InChIInChI=1S/C20H23N3O2/c1-13-16(9-17(11-21)23(13)2)12-22-20(14-3-4-14)15-5-6-18-19(10-15)25-8-7-24-18/h5-6,9-10,14,20,22H,3-4,7-8,12H2,1-2H3
InChIKeyDEFLSRIVXHKGMF-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.22
Rot. Bonds5

About 4-[[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 126772145) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-[[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID126772145
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name4-[[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNC(c2ccc3c(c2)OCCO3)C2CC2)cc(C#N)n1C
InChIInChI=1S/C20H23N3O2/c1-13-16(9-17(11-21)23(13)2)12-22-20(14-3-4-14)15-5-6-18-19(10-15)25-8-7-24-18/h5-6,9-10,14,20,22H,3-4,7-8,12H2,1-2H3
InChIKeyDEFLSRIVXHKGMF-UHFFFAOYSA-N
XLogP3.22
TPSA59.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile with MolForge

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Related Compounds

(1R)-1-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methyl-3-pyridinyl)methyl]methanamine
CID 124694431
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 43490475
1-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluoro-3-methylphenyl)methyl]methanamine
CID 119121939
N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 62587740
1-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 119111760
4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 96567639
N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
CID 43489563
1,5-dimethyl-4-[(pent-4-en-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 115633152
4-[(cyclopentylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581124
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 79569729
4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115696433
N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 94819757

Frequently Asked Questions

What is the IUPAC name of 4-[[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 126772145) is 4-[[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CNC(c2ccc3c(c2)OCCO3)C2CC2)cc(C#N)n1C.
What is the InChIKey of 4-[[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is DEFLSRIVXHKGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-13-16(9-17(11-21)23(13)2)12-22-20(14-3-4-14)15-5-6-18-19(10-15)25-8-7-24-18/h5-6,9-10,14,20,22H,3-4,7-8,12H2,1-2H3.
What are the key properties of 4-[[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 337.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 126772145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).