N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine

C31H39N3O — CID 155689933

IUPACN-[(1R)-1-(3-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine
SMILESCOc1cccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCN(C)CC2)c1
InChIInChI=1S/C31H39N3O/c1-26(29-15-10-16-30(25-29)35-3)34(24-23-33-21-19-32(2)20-22-33)18-17-31(27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-17,25-26H,18-24H2,1-3H3/t26-/m1/s1
InChIKeyJRRVWTGBFNFVID-AREMUKBSSA-N
MW469.67 g/mol
LogP5.44
Rot. Bonds10

About N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine

N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine (PubChem CID 155689933) has the molecular formula C31H39N3O and a molecular weight of 469.67 g/mol. Its IUPAC name is N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine
PubChem CID155689933
Molecular FormulaC31H39N3O
Molecular Weight469.67 g/mol
Exact Mass469.31
IUPAC NameN-[(1R)-1-(3-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine
SMILESCOc1cccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCN(C)CC2)c1
InChIInChI=1S/C31H39N3O/c1-26(29-15-10-16-30(25-29)35-3)34(24-23-33-21-19-32(2)20-22-33)18-17-31(27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-17,25-26H,18-24H2,1-3H3/t26-/m1/s1
InChIKeyJRRVWTGBFNFVID-AREMUKBSSA-N
XLogP5.44
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine?
The IUPAC name of N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine (CID 155689933) is N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine.
What is the SMILES notation for N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine?
The canonical SMILES for N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine is COc1cccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCN(C)CC2)c1.
What is the InChIKey of N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine?
The InChIKey is JRRVWTGBFNFVID-AREMUKBSSA-N. The full InChI is InChI=1S/C31H39N3O/c1-26(29-15-10-16-30(25-29)35-3)34(24-23-33-21-19-32(2)20-22-33)18-17-31(27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-17,25-26H,18-24H2,1-3H3/t26-/m1/s1.
What are the key properties of N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine?
N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine has a molecular weight of 469.67 g/mol, XLogP of 5.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine is sourced from PubChem (CID 155689933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).