N-[[4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxy-5-methylphenyl]methyl]-N-ethyl-3-methoxybut-3-en-1-amine

C41H56N2O4 — CID 166894568

IUPACN-[[4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxy-5-methylphenyl]methyl]-N-ethyl-3-methoxybut-3-en-1-amine
SMILESC=C(CCN(CC)Cc1cc(C)c(O[C@H]2CCc3c(-c4cccc(OCCCN5CCC5(C)C)c4C)cccc32)cc1OCC)OC
InChIInChI=1S/C41H56N2O4/c1-9-42(23-20-30(4)44-8)28-32-26-29(3)39(27-40(32)45-10-2)47-38-19-18-35-34(15-11-16-36(35)38)33-14-12-17-37(31(33)5)46-25-13-22-43-24-21-41(43,6)7/h11-12,14-17,26-27,38H,4,9-10,13,18-25,28H2,1-3,5-8H3/t38-/m0/s1
InChIKeyYYCLILAETUENLG-LHEWISCISA-N
MW640.91 g/mol
LogP9.06
Rot. Bonds17

About N-[[4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxy-5-methylphenyl]methyl]-N-ethyl-3-methoxybut-3-en-1-amine

N-[[4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxy-5-methylphenyl]methyl]-N-ethyl-3-methoxybut-3-en-1-amine (PubChem CID 166894568) has the molecular formula C41H56N2O4 and a molecular weight of 640.91 g/mol. Its IUPAC name is N-[[4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxy-5-methylphenyl]methyl]-N-ethyl-3-methoxybut-3-en-1-amine.

Molecular Properties

Compound NameN-[[4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxy-5-methylphenyl]methyl]-N-ethyl-3-methoxybut-3-en-1-amine
PubChem CID166894568
Molecular FormulaC41H56N2O4
Molecular Weight640.91 g/mol
Exact Mass640.42
IUPAC NameN-[[4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxy-5-methylphenyl]methyl]-N-ethyl-3-methoxybut-3-en-1-amine
SMILESC=C(CCN(CC)Cc1cc(C)c(O[C@H]2CCc3c(-c4cccc(OCCCN5CCC5(C)C)c4C)cccc32)cc1OCC)OC
InChIInChI=1S/C41H56N2O4/c1-9-42(23-20-30(4)44-8)28-32-26-29(3)39(27-40(32)45-10-2)47-38-19-18-35-34(15-11-16-36(35)38)33-14-12-17-37(31(33)5)46-25-13-22-43-24-21-41(43,6)7/h11-12,14-17,26-27,38H,4,9-10,13,18-25,28H2,1-3,5-8H3/t38-/m0/s1
InChIKeyYYCLILAETUENLG-LHEWISCISA-N
XLogP9.06
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.91
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxy-5-methylphenyl]methyl]-N-ethyl-3-methoxybut-3-en-1-amine?
The IUPAC name of N-[[4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxy-5-methylphenyl]methyl]-N-ethyl-3-methoxybut-3-en-1-amine (CID 166894568) is N-[[4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxy-5-methylphenyl]methyl]-N-ethyl-3-methoxybut-3-en-1-amine.
What is the SMILES notation for N-[[4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxy-5-methylphenyl]methyl]-N-ethyl-3-methoxybut-3-en-1-amine?
The canonical SMILES for N-[[4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxy-5-methylphenyl]methyl]-N-ethyl-3-methoxybut-3-en-1-amine is C=C(CCN(CC)Cc1cc(C)c(O[C@H]2CCc3c(-c4cccc(OCCCN5CCC5(C)C)c4C)cccc32)cc1OCC)OC.
What is the InChIKey of N-[[4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxy-5-methylphenyl]methyl]-N-ethyl-3-methoxybut-3-en-1-amine?
The InChIKey is YYCLILAETUENLG-LHEWISCISA-N. The full InChI is InChI=1S/C41H56N2O4/c1-9-42(23-20-30(4)44-8)28-32-26-29(3)39(27-40(32)45-10-2)47-38-19-18-35-34(15-11-16-36(35)38)33-14-12-17-37(31(33)5)46-25-13-22-43-24-21-41(43,6)7/h11-12,14-17,26-27,38H,4,9-10,13,18-25,28H2,1-3,5-8H3/t38-/m0/s1.
What are the key properties of N-[[4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxy-5-methylphenyl]methyl]-N-ethyl-3-methoxybut-3-en-1-amine?
N-[[4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxy-5-methylphenyl]methyl]-N-ethyl-3-methoxybut-3-en-1-amine has a molecular weight of 640.91 g/mol, XLogP of 9.06, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxy-5-methylphenyl]methyl]-N-ethyl-3-methoxybut-3-en-1-amine is sourced from PubChem (CID 166894568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).