2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-1-methylpyrrole

C18H21ClN2O2 — CID 112801766

IUPAC2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-1-methylpyrrole
SMILESCn1cccc1C1CCCN1Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H21ClN2O2/c1-20-6-2-4-15(20)16-5-3-7-21(16)12-13-10-14(19)18-17(11-13)22-8-9-23-18/h2,4,6,10-11,16H,3,5,7-9,12H2,1H3
InChIKeyPAGKVUSSLOSVSN-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.79
Rot. Bonds3

About 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-1-methylpyrrole

2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-1-methylpyrrole (PubChem CID 112801766) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-1-methylpyrrole.

Molecular Properties

Compound Name2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-1-methylpyrrole
PubChem CID112801766
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-1-methylpyrrole
SMILESCn1cccc1C1CCCN1Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H21ClN2O2/c1-20-6-2-4-15(20)16-5-3-7-21(16)12-13-10-14(19)18-17(11-13)22-8-9-23-18/h2,4,6,10-11,16H,3,5,7-9,12H2,1H3
InChIKeyPAGKVUSSLOSVSN-UHFFFAOYSA-N
XLogP3.79
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-1-methylpyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 29233775
4-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]benzamide
CID 17455487
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylpiperidin-3-amine
CID 62547412
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine
CID 56781108
N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide
CID 8975591
2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-1,4-dimethylimidazole
CID 124958367
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde
CID 62656619
1-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-yl]ethanol
CID 103656892
[4-[[3-(1-methylpyrrol-2-yl)morpholin-4-yl]methyl]phenyl]methanol
CID 86803812
1-cyclopropyl-5-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]tetrazole
CID 95581120
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine-3-carboxylic acid
CID 43440847
6-chloro-2-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 135812515

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-1-methylpyrrole?
The IUPAC name of 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-1-methylpyrrole (CID 112801766) is 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-1-methylpyrrole.
What is the SMILES notation for 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-1-methylpyrrole?
The canonical SMILES for 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-1-methylpyrrole is Cn1cccc1C1CCCN1Cc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-1-methylpyrrole?
The InChIKey is PAGKVUSSLOSVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-20-6-2-4-15(20)16-5-3-7-21(16)12-13-10-14(19)18-17(11-13)22-8-9-23-18/h2,4,6,10-11,16H,3,5,7-9,12H2,1H3.
What are the key properties of 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-1-methylpyrrole?
2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-1-methylpyrrole has a molecular weight of 332.83 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-1-methylpyrrole is sourced from PubChem (CID 112801766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).