2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-[3-(dimethylamino)-4-phenylmethoxyphenyl]ethanol

C37H44N2O2 — CID 22499243

IUPAC2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-[3-(dimethylamino)-4-phenylmethoxyphenyl]ethanol
SMILESCCc1cc2c(cc1CC)CC(N(Cc1ccccc1)CC(O)c1ccc(OCc3ccccc3)c(N(C)C)c1)C2
InChIInChI=1S/C37H44N2O2/c1-5-29-19-32-21-34(22-33(32)20-30(29)6-2)39(24-27-13-9-7-10-14-27)25-36(40)31-17-18-37(35(23-31)38(3)4)41-26-28-15-11-8-12-16-28/h7-20,23,34,36,40H,5-6,21-22,24-26H2,1-4H3
InChIKeyBMOPWVHPMDAKLB-UHFFFAOYSA-N
MW548.77 g/mol
LogP7.16
Rot. Bonds12

About 2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-[3-(dimethylamino)-4-phenylmethoxyphenyl]ethanol

2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-[3-(dimethylamino)-4-phenylmethoxyphenyl]ethanol (PubChem CID 22499243) has the molecular formula C37H44N2O2 and a molecular weight of 548.77 g/mol. Its IUPAC name is 2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-[3-(dimethylamino)-4-phenylmethoxyphenyl]ethanol.

Molecular Properties

Compound Name2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-[3-(dimethylamino)-4-phenylmethoxyphenyl]ethanol
PubChem CID22499243
Molecular FormulaC37H44N2O2
Molecular Weight548.77 g/mol
Exact Mass548.34
IUPAC Name2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-[3-(dimethylamino)-4-phenylmethoxyphenyl]ethanol
SMILESCCc1cc2c(cc1CC)CC(N(Cc1ccccc1)CC(O)c1ccc(OCc3ccccc3)c(N(C)C)c1)C2
InChIInChI=1S/C37H44N2O2/c1-5-29-19-32-21-34(22-33(32)20-30(29)6-2)39(24-27-13-9-7-10-14-27)25-36(40)31-17-18-37(35(23-31)38(3)4)41-26-28-15-11-8-12-16-28/h7-20,23,34,36,40H,5-6,21-22,24-26H2,1-4H3
InChIKeyBMOPWVHPMDAKLB-UHFFFAOYSA-N
XLogP7.16
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-[3-(dimethylamino)-4-phenylmethoxyphenyl]ethanol with MolForge

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Related Compounds

5-[(1R)-2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride
CID 175674222
3-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-(3-nitro-4-phenylmethoxyphenyl)propanal
CID 174372825
2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 13043269
1-[[(6S)-6-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propan-2-one
CID 18658924
benzyl N-[5-[(1R)-2-[benzyl-[2,2-bis(4-hydroxy-3-methylphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]-N-methylsulfonylcarbamate
CID 70144514
N-[5-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]propane-1-sulfonamide
CID 66823107
5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;oxalic acid
CID 175345091
(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)-[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-methylideneazanium
CID 70998527
(1R)-2-[benzyl(cyclohexyl)amino]-1-(4-chlorophenyl)ethanol
CID 92858666
4-[2-(dipropylamino)-1-hydroxyethyl]-2-phenylmethoxyphenol
CID 56625182
4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
CID 22005903
(E)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 175736036

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-[3-(dimethylamino)-4-phenylmethoxyphenyl]ethanol?
The IUPAC name of 2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-[3-(dimethylamino)-4-phenylmethoxyphenyl]ethanol (CID 22499243) is 2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-[3-(dimethylamino)-4-phenylmethoxyphenyl]ethanol.
What is the SMILES notation for 2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-[3-(dimethylamino)-4-phenylmethoxyphenyl]ethanol?
The canonical SMILES for 2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-[3-(dimethylamino)-4-phenylmethoxyphenyl]ethanol is CCc1cc2c(cc1CC)CC(N(Cc1ccccc1)CC(O)c1ccc(OCc3ccccc3)c(N(C)C)c1)C2.
What is the InChIKey of 2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-[3-(dimethylamino)-4-phenylmethoxyphenyl]ethanol?
The InChIKey is BMOPWVHPMDAKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O2/c1-5-29-19-32-21-34(22-33(32)20-30(29)6-2)39(24-27-13-9-7-10-14-27)25-36(40)31-17-18-37(35(23-31)38(3)4)41-26-28-15-11-8-12-16-28/h7-20,23,34,36,40H,5-6,21-22,24-26H2,1-4H3.
What are the key properties of 2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-[3-(dimethylamino)-4-phenylmethoxyphenyl]ethanol?
2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-[3-(dimethylamino)-4-phenylmethoxyphenyl]ethanol has a molecular weight of 548.77 g/mol, XLogP of 7.16, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-[3-(dimethylamino)-4-phenylmethoxyphenyl]ethanol is sourced from PubChem (CID 22499243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).