2-[4-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(trifluoromethyl)piperazin-1-yl]-N-benzyl-2-(2-methoxyphenyl)ethanamine

C30H31F6N3O3 — CID 54031415

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(trifluoromethyl)piperazin-1-yl]-N-benzyl-2-(2-methoxyphenyl)ethanamine
SMILESCOc1ccccc1C(CNCc1ccccc1)N1CC(C(F)(F)F)N(Cc2ccc3c(c2)OCO3)C(C(F)(F)F)C1
InChIInChI=1S/C30H31F6N3O3/c1-40-24-10-6-5-9-22(24)23(15-37-14-20-7-3-2-4-8-20)38-17-27(29(31,32)33)39(28(18-38)30(34,35)36)16-21-11-12-25-26(13-21)42-19-41-25/h2-13,23,27-28,37H,14-19H2,1H3
InChIKeyLFWBOWYKXXOCNG-UHFFFAOYSA-N
MW595.58 g/mol
LogP5.93
Rot. Bonds9

About 2-[4-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(trifluoromethyl)piperazin-1-yl]-N-benzyl-2-(2-methoxyphenyl)ethanamine

2-[4-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(trifluoromethyl)piperazin-1-yl]-N-benzyl-2-(2-methoxyphenyl)ethanamine (PubChem CID 54031415) has the molecular formula C30H31F6N3O3 and a molecular weight of 595.58 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(trifluoromethyl)piperazin-1-yl]-N-benzyl-2-(2-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(trifluoromethyl)piperazin-1-yl]-N-benzyl-2-(2-methoxyphenyl)ethanamine
PubChem CID54031415
Molecular FormulaC30H31F6N3O3
Molecular Weight595.58 g/mol
Exact Mass595.23
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(trifluoromethyl)piperazin-1-yl]-N-benzyl-2-(2-methoxyphenyl)ethanamine
SMILESCOc1ccccc1C(CNCc1ccccc1)N1CC(C(F)(F)F)N(Cc2ccc3c(c2)OCO3)C(C(F)(F)F)C1
InChIInChI=1S/C30H31F6N3O3/c1-40-24-10-6-5-9-22(24)23(15-37-14-20-7-3-2-4-8-20)38-17-27(29(31,32)33)39(28(18-38)30(34,35)36)16-21-11-12-25-26(13-21)42-19-41-25/h2-13,23,27-28,37H,14-19H2,1H3
InChIKeyLFWBOWYKXXOCNG-UHFFFAOYSA-N
XLogP5.93
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.58
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine
CID 173330328
3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride
CID 126477757
4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 3792586
(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28649877
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid
CID 17367665
3-[[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030009
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208300
(2R)-2-(2-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 30732412
1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 4719538
1-(1,3-benzodioxol-5-yl)-N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]methanamine;hydrochloride
CID 47008068
(2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
CID 32668029
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(trifluoromethyl)piperazin-1-yl]-N-benzyl-2-(2-methoxyphenyl)ethanamine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(trifluoromethyl)piperazin-1-yl]-N-benzyl-2-(2-methoxyphenyl)ethanamine (CID 54031415) is 2-[4-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(trifluoromethyl)piperazin-1-yl]-N-benzyl-2-(2-methoxyphenyl)ethanamine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(trifluoromethyl)piperazin-1-yl]-N-benzyl-2-(2-methoxyphenyl)ethanamine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(trifluoromethyl)piperazin-1-yl]-N-benzyl-2-(2-methoxyphenyl)ethanamine is COc1ccccc1C(CNCc1ccccc1)N1CC(C(F)(F)F)N(Cc2ccc3c(c2)OCO3)C(C(F)(F)F)C1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(trifluoromethyl)piperazin-1-yl]-N-benzyl-2-(2-methoxyphenyl)ethanamine?
The InChIKey is LFWBOWYKXXOCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6N3O3/c1-40-24-10-6-5-9-22(24)23(15-37-14-20-7-3-2-4-8-20)38-17-27(29(31,32)33)39(28(18-38)30(34,35)36)16-21-11-12-25-26(13-21)42-19-41-25/h2-13,23,27-28,37H,14-19H2,1H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(trifluoromethyl)piperazin-1-yl]-N-benzyl-2-(2-methoxyphenyl)ethanamine?
2-[4-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(trifluoromethyl)piperazin-1-yl]-N-benzyl-2-(2-methoxyphenyl)ethanamine has a molecular weight of 595.58 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(trifluoromethyl)piperazin-1-yl]-N-benzyl-2-(2-methoxyphenyl)ethanamine is sourced from PubChem (CID 54031415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).