N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenyl-N-(2-pyrrolidin-1-ylethyl)prop-2-en-1-amine

C30H36N2O — CID 155689935

IUPACN-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenyl-N-(2-pyrrolidin-1-ylethyl)prop-2-en-1-amine
SMILESCOc1ccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCCC2)cc1
InChIInChI=1S/C30H36N2O/c1-25(26-15-17-29(33-2)18-16-26)32(24-23-31-20-9-10-21-31)22-19-30(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-19,25H,9-10,20-24H2,1-2H3/t25-/m1/s1
InChIKeyATBOIBOPGUDMFH-RUZDIDTESA-N
MW440.63 g/mol
LogP6.29
Rot. Bonds10

About N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenyl-N-(2-pyrrolidin-1-ylethyl)prop-2-en-1-amine

N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenyl-N-(2-pyrrolidin-1-ylethyl)prop-2-en-1-amine (PubChem CID 155689935) has the molecular formula C30H36N2O and a molecular weight of 440.63 g/mol. Its IUPAC name is N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenyl-N-(2-pyrrolidin-1-ylethyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenyl-N-(2-pyrrolidin-1-ylethyl)prop-2-en-1-amine
PubChem CID155689935
Molecular FormulaC30H36N2O
Molecular Weight440.63 g/mol
Exact Mass440.28
IUPAC NameN-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenyl-N-(2-pyrrolidin-1-ylethyl)prop-2-en-1-amine
SMILESCOc1ccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCCC2)cc1
InChIInChI=1S/C30H36N2O/c1-25(26-15-17-29(33-2)18-16-26)32(24-23-31-20-9-10-21-31)22-19-30(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-19,25H,9-10,20-24H2,1-2H3/t25-/m1/s1
InChIKeyATBOIBOPGUDMFH-RUZDIDTESA-N
XLogP6.29
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenyl-N-(2-pyrrolidin-1-ylethyl)prop-2-en-1-amine?
The IUPAC name of N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenyl-N-(2-pyrrolidin-1-ylethyl)prop-2-en-1-amine (CID 155689935) is N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenyl-N-(2-pyrrolidin-1-ylethyl)prop-2-en-1-amine.
What is the SMILES notation for N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenyl-N-(2-pyrrolidin-1-ylethyl)prop-2-en-1-amine?
The canonical SMILES for N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenyl-N-(2-pyrrolidin-1-ylethyl)prop-2-en-1-amine is COc1ccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCCC2)cc1.
What is the InChIKey of N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenyl-N-(2-pyrrolidin-1-ylethyl)prop-2-en-1-amine?
The InChIKey is ATBOIBOPGUDMFH-RUZDIDTESA-N. The full InChI is InChI=1S/C30H36N2O/c1-25(26-15-17-29(33-2)18-16-26)32(24-23-31-20-9-10-21-31)22-19-30(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-19,25H,9-10,20-24H2,1-2H3/t25-/m1/s1.
What are the key properties of N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenyl-N-(2-pyrrolidin-1-ylethyl)prop-2-en-1-amine?
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenyl-N-(2-pyrrolidin-1-ylethyl)prop-2-en-1-amine has a molecular weight of 440.63 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenyl-N-(2-pyrrolidin-1-ylethyl)prop-2-en-1-amine is sourced from PubChem (CID 155689935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).