(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine

C22H28N2O3 — CID 39963625

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
SMILESCOc1ccc([C@@H](CNCc2ccc3c(c2)OCCO3)N2CCCC2)cc1
InChIInChI=1S/C22H28N2O3/c1-25-19-7-5-18(6-8-19)20(24-10-2-3-11-24)16-23-15-17-4-9-21-22(14-17)27-13-12-26-21/h4-9,14,20,23H,2-3,10-13,15-16H2,1H3/t20-/m1/s1
InChIKeyHCMCSQYFVLTMSQ-HXUWFJFHSA-N
MW368.48 g/mol
LogP3.39
Rot. Bonds7

About (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine (PubChem CID 39963625) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
PubChem CID39963625
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
SMILESCOc1ccc([C@@H](CNCc2ccc3c(c2)OCCO3)N2CCCC2)cc1
InChIInChI=1S/C22H28N2O3/c1-25-19-7-5-18(6-8-19)20(24-10-2-3-11-24)16-23-15-17-4-9-21-22(14-17)27-13-12-26-21/h4-9,14,20,23H,2-3,10-13,15-16H2,1H3/t20-/m1/s1
InChIKeyHCMCSQYFVLTMSQ-HXUWFJFHSA-N
XLogP3.39
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111292058
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea
CID 7945140
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17056681
N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenyl)-2-morpholin-4-ylethanamine
CID 60590041
4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile
CID 119137893
2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60590060
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 27057461
2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 60590059
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111292025
4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide
CID 31373868
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]cyclopentane-1-carboxamide
CID 55526551
2-(3-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 60590030

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine (CID 39963625) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine is COc1ccc([C@@H](CNCc2ccc3c(c2)OCCO3)N2CCCC2)cc1.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine?
The InChIKey is HCMCSQYFVLTMSQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-25-19-7-5-18(6-8-19)20(24-10-2-3-11-24)16-23-15-17-4-9-21-22(14-17)27-13-12-26-21/h4-9,14,20,23H,2-3,10-13,15-16H2,1H3/t20-/m1/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine has a molecular weight of 368.48 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 39963625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).