2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-[6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-inden-4-yl]ethanamine

C33H42N2O3 — CID 66627712

IUPAC2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-[6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-inden-4-yl]ethanamine
SMILESCOc1ccc(C2Cc3cc(OC)cc(C(N)Cc4ccc(OCCN5CCCCCC5)cc4)c3C2)cc1
InChIInChI=1S/C33H42N2O3/c1-36-28-13-9-25(10-14-28)26-20-27-21-30(37-2)23-32(31(27)22-26)33(34)19-24-7-11-29(12-8-24)38-18-17-35-15-5-3-4-6-16-35/h7-14,21,23,26,33H,3-6,15-20,22,34H2,1-2H3
InChIKeyZVJLWTNTPOJUDU-UHFFFAOYSA-N
MW514.71 g/mol
LogP6.08
Rot. Bonds10

About 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-[6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-inden-4-yl]ethanamine

2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-[6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-inden-4-yl]ethanamine (PubChem CID 66627712) has the molecular formula C33H42N2O3 and a molecular weight of 514.71 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-[6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-inden-4-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-[6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-inden-4-yl]ethanamine
PubChem CID66627712
Molecular FormulaC33H42N2O3
Molecular Weight514.71 g/mol
Exact Mass514.32
IUPAC Name2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-[6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-inden-4-yl]ethanamine
SMILESCOc1ccc(C2Cc3cc(OC)cc(C(N)Cc4ccc(OCCN5CCCCCC5)cc4)c3C2)cc1
InChIInChI=1S/C33H42N2O3/c1-36-28-13-9-25(10-14-28)26-20-27-21-30(37-2)23-32(31(27)22-26)33(34)19-24-7-11-29(12-8-24)38-18-17-35-15-5-3-4-6-16-35/h7-14,21,23,26,33H,3-6,15-20,22,34H2,1-2H3
InChIKeyZVJLWTNTPOJUDU-UHFFFAOYSA-N
XLogP6.08
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-[6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-inden-4-yl]ethanamine?
The IUPAC name of 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-[6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-inden-4-yl]ethanamine (CID 66627712) is 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-[6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-inden-4-yl]ethanamine.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-[6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-inden-4-yl]ethanamine?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-[6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-inden-4-yl]ethanamine is COc1ccc(C2Cc3cc(OC)cc(C(N)Cc4ccc(OCCN5CCCCCC5)cc4)c3C2)cc1.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-[6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-inden-4-yl]ethanamine?
The InChIKey is ZVJLWTNTPOJUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O3/c1-36-28-13-9-25(10-14-28)26-20-27-21-30(37-2)23-32(31(27)22-26)33(34)19-24-7-11-29(12-8-24)38-18-17-35-15-5-3-4-6-16-35/h7-14,21,23,26,33H,3-6,15-20,22,34H2,1-2H3.
What are the key properties of 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-[6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-inden-4-yl]ethanamine?
2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-[6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-inden-4-yl]ethanamine has a molecular weight of 514.71 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-[6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1H-inden-4-yl]ethanamine is sourced from PubChem (CID 66627712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).