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

C31H39N3O — CID 155689964

IUPACN-[(1R)-1-(2-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine
SMILESCOc1ccccc1[C@@H](C)N(CC=C(c1ccccc1)c1ccccc1)CCN1CCN(C)CC1
InChIInChI=1S/C31H39N3O/c1-26(29-16-10-11-17-31(29)35-3)34(25-24-33-22-20-32(2)21-23-33)19-18-30(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-18,26H,19-25H2,1-3H3/t26-/m1/s1
InChIKeyWTKNAZZBSMKZHQ-AREMUKBSSA-N
MW469.67 g/mol
LogP5.44
Rot. Bonds10

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

N-[(1R)-1-(2-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine (PubChem CID 155689964) has the molecular formula C31H39N3O and a molecular weight of 469.67 g/mol. Its IUPAC name is N-[(1R)-1-(2-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(2-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine
PubChem CID155689964
Molecular FormulaC31H39N3O
Molecular Weight469.67 g/mol
Exact Mass469.31
IUPAC NameN-[(1R)-1-(2-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine
SMILESCOc1ccccc1[C@@H](C)N(CC=C(c1ccccc1)c1ccccc1)CCN1CCN(C)CC1
InChIInChI=1S/C31H39N3O/c1-26(29-16-10-11-17-31(29)35-3)34(25-24-33-22-20-32(2)21-23-33)19-18-30(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-18,26H,19-25H2,1-3H3/t26-/m1/s1
InChIKeyWTKNAZZBSMKZHQ-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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Related Compounds

Maropitant
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CP 96345
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Ezlopitant
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CID 10474335
CP-100263
CID 9796216
CP-99994
CID 5311057
Piperazine, 1-dibenz(b,f)oxepin-10-yl-4-methyl-
CID 210956
1-Benzyl-4-chroman-2-ylmethyl-piperazine
CID 10758200
(2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl)-(2-methoxy-benzyl)-amine
CID 14986135
Isoquinoline, 1,2,3,4-tetrahydro-8-(2-methoxyphenyl)-2-(phenylmethyl)-, hydrochloride
CID 3057789
Pipertramine
CID 10963509
1-Cyclohexyl-4-[3-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl]-piperazine
CID 11152920

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine?
The IUPAC name of N-[(1R)-1-(2-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine (CID 155689964) is N-[(1R)-1-(2-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-(2-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine?
The canonical SMILES for N-[(1R)-1-(2-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine is COc1ccccc1[C@@H](C)N(CC=C(c1ccccc1)c1ccccc1)CCN1CCN(C)CC1.
What is the InChIKey of N-[(1R)-1-(2-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine?
The InChIKey is WTKNAZZBSMKZHQ-AREMUKBSSA-N. The full InChI is InChI=1S/C31H39N3O/c1-26(29-16-10-11-17-31(29)35-3)34(25-24-33-22-20-32(2)21-23-33)19-18-30(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-18,26H,19-25H2,1-3H3/t26-/m1/s1.
What are the key properties of N-[(1R)-1-(2-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine?
N-[(1R)-1-(2-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-(2-methoxyphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3,3-diphenylprop-2-en-1-amine is sourced from PubChem (CID 155689964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).