2-[5-benzhydryl-4-(2,4,5-trimethoxy-N-methylanilino)pyrrolidin-3-yl]ethanol

C29H36N2O4 — CID 67742649

IUPAC2-[5-benzhydryl-4-(2,4,5-trimethoxy-N-methylanilino)pyrrolidin-3-yl]ethanol
SMILESCOc1cc(OC)c(N(C)C2C(CCO)CNC2C(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C29H36N2O4/c1-31(23-17-25(34-3)26(35-4)18-24(23)33-2)29-22(15-16-32)19-30-28(29)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,17-18,22,27-30,32H,15-16,19H2,1-4H3
InChIKeyKZYZXPFZNGVFDD-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.32
Rot. Bonds10

About 2-[5-benzhydryl-4-(2,4,5-trimethoxy-N-methylanilino)pyrrolidin-3-yl]ethanol

2-[5-benzhydryl-4-(2,4,5-trimethoxy-N-methylanilino)pyrrolidin-3-yl]ethanol (PubChem CID 67742649) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[5-benzhydryl-4-(2,4,5-trimethoxy-N-methylanilino)pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[5-benzhydryl-4-(2,4,5-trimethoxy-N-methylanilino)pyrrolidin-3-yl]ethanol
PubChem CID67742649
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name2-[5-benzhydryl-4-(2,4,5-trimethoxy-N-methylanilino)pyrrolidin-3-yl]ethanol
SMILESCOc1cc(OC)c(N(C)C2C(CCO)CNC2C(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C29H36N2O4/c1-31(23-17-25(34-3)26(35-4)18-24(23)33-2)29-22(15-16-32)19-30-28(29)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,17-18,22,27-30,32H,15-16,19H2,1-4H3
InChIKeyKZYZXPFZNGVFDD-UHFFFAOYSA-N
XLogP4.32
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-benzhydryl-4-(2,4,5-trimethoxy-N-methylanilino)pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[5-benzhydryl-4-(2,4,5-trimethoxy-N-methylanilino)pyrrolidin-3-yl]ethanol (CID 67742649) is 2-[5-benzhydryl-4-(2,4,5-trimethoxy-N-methylanilino)pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[5-benzhydryl-4-(2,4,5-trimethoxy-N-methylanilino)pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[5-benzhydryl-4-(2,4,5-trimethoxy-N-methylanilino)pyrrolidin-3-yl]ethanol is COc1cc(OC)c(N(C)C2C(CCO)CNC2C(c2ccccc2)c2ccccc2)cc1OC.
What is the InChIKey of 2-[5-benzhydryl-4-(2,4,5-trimethoxy-N-methylanilino)pyrrolidin-3-yl]ethanol?
The InChIKey is KZYZXPFZNGVFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-31(23-17-25(34-3)26(35-4)18-24(23)33-2)29-22(15-16-32)19-30-28(29)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,17-18,22,27-30,32H,15-16,19H2,1-4H3.
What are the key properties of 2-[5-benzhydryl-4-(2,4,5-trimethoxy-N-methylanilino)pyrrolidin-3-yl]ethanol?
2-[5-benzhydryl-4-(2,4,5-trimethoxy-N-methylanilino)pyrrolidin-3-yl]ethanol has a molecular weight of 476.62 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzhydryl-4-(2,4,5-trimethoxy-N-methylanilino)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 67742649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).