2-[benzyl-[[3-(3,4,5-trimethoxyphenyl)pyrazolidin-4-yl]methyl]amino]ethanol

C22H31N3O4 — CID 74441611

IUPAC2-[benzyl-[[3-(3,4,5-trimethoxyphenyl)pyrazolidin-4-yl]methyl]amino]ethanol
SMILESCOc1cc(C2NNCC2CN(CCO)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H31N3O4/c1-27-19-11-17(12-20(28-2)22(19)29-3)21-18(13-23-24-21)15-25(9-10-26)14-16-7-5-4-6-8-16/h4-8,11-12,18,21,23-24,26H,9-10,13-15H2,1-3H3
InChIKeyZMCXYBZZUWKKEB-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.97
Rot. Bonds10

About 2-[benzyl-[[3-(3,4,5-trimethoxyphenyl)pyrazolidin-4-yl]methyl]amino]ethanol

2-[benzyl-[[3-(3,4,5-trimethoxyphenyl)pyrazolidin-4-yl]methyl]amino]ethanol (PubChem CID 74441611) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[benzyl-[[3-(3,4,5-trimethoxyphenyl)pyrazolidin-4-yl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[benzyl-[[3-(3,4,5-trimethoxyphenyl)pyrazolidin-4-yl]methyl]amino]ethanol
PubChem CID74441611
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name2-[benzyl-[[3-(3,4,5-trimethoxyphenyl)pyrazolidin-4-yl]methyl]amino]ethanol
SMILESCOc1cc(C2NNCC2CN(CCO)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H31N3O4/c1-27-19-11-17(12-20(28-2)22(19)29-3)21-18(13-23-24-21)15-25(9-10-26)14-16-7-5-4-6-8-16/h4-8,11-12,18,21,23-24,26H,9-10,13-15H2,1-3H3
InChIKeyZMCXYBZZUWKKEB-UHFFFAOYSA-N
XLogP1.97
TPSA75.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[benzyl-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]amino]ethanol
CID 78214916
2-[benzyl-[(3-naphthalen-1-ylpyrazolidin-4-yl)methyl]amino]ethanol
CID 74809930
2-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl-(pyridin-3-ylmethyl)amino]ethanol
CID 73305918
N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-1-[3-(3,4,5-trimethoxyphenyl)pyrazolidin-4-yl]methanamine
CID 74774906
5-[[benzyl(2-hydroxyethyl)amino]methyl]-1,3-oxazolidin-2-one
CID 60706787
2-[(3-amino-4-methoxyphenyl)methyl-benzylamino]ethanol
CID 62114410
(2S)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 40840949
(5R)-5-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrolidin-2-one
CID 66865389
2-[ethyl(2-phenylethyl)amino]ethanol;3,4,5-trimethoxybenzoic acid
CID 21152650
1-[benzyl(2-hydroxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 21237741
2-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]ethanol
CID 110932160
1-[4-[3-[benzyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 4834526

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[[3-(3,4,5-trimethoxyphenyl)pyrazolidin-4-yl]methyl]amino]ethanol?
The IUPAC name of 2-[benzyl-[[3-(3,4,5-trimethoxyphenyl)pyrazolidin-4-yl]methyl]amino]ethanol (CID 74441611) is 2-[benzyl-[[3-(3,4,5-trimethoxyphenyl)pyrazolidin-4-yl]methyl]amino]ethanol.
What is the SMILES notation for 2-[benzyl-[[3-(3,4,5-trimethoxyphenyl)pyrazolidin-4-yl]methyl]amino]ethanol?
The canonical SMILES for 2-[benzyl-[[3-(3,4,5-trimethoxyphenyl)pyrazolidin-4-yl]methyl]amino]ethanol is COc1cc(C2NNCC2CN(CCO)Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-[benzyl-[[3-(3,4,5-trimethoxyphenyl)pyrazolidin-4-yl]methyl]amino]ethanol?
The InChIKey is ZMCXYBZZUWKKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-27-19-11-17(12-20(28-2)22(19)29-3)21-18(13-23-24-21)15-25(9-10-26)14-16-7-5-4-6-8-16/h4-8,11-12,18,21,23-24,26H,9-10,13-15H2,1-3H3.
What are the key properties of 2-[benzyl-[[3-(3,4,5-trimethoxyphenyl)pyrazolidin-4-yl]methyl]amino]ethanol?
2-[benzyl-[[3-(3,4,5-trimethoxyphenyl)pyrazolidin-4-yl]methyl]amino]ethanol has a molecular weight of 401.51 g/mol, XLogP of 1.97, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[[3-(3,4,5-trimethoxyphenyl)pyrazolidin-4-yl]methyl]amino]ethanol is sourced from PubChem (CID 74441611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).