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

C33H42N2O3 — CID 23087073

IUPACN-[[4-[1-(azepan-2-yl)ethoxy]phenyl]methyl]-6-methoxy-2-(4-methoxyphenyl)-N-methyl-2,3-dihydro-1H-inden-4-amine
SMILESCOc1ccc(C2Cc3cc(OC)cc(N(C)Cc4ccc(OC(C)C5CCCCCN5)cc4)c3C2)cc1
InChIInChI=1S/C33H42N2O3/c1-23(32-8-6-5-7-17-34-32)38-29-13-9-24(10-14-29)22-35(2)33-21-30(37-4)19-27-18-26(20-31(27)33)25-11-15-28(36-3)16-12-25/h9-16,19,21,23,26,32,34H,5-8,17-18,20,22H2,1-4H3
InChIKeyDULMOSSJXFMAIW-UHFFFAOYSA-N
MW514.71 g/mol
LogP6.52
Rot. Bonds9

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

N-[[4-[1-(azepan-2-yl)ethoxy]phenyl]methyl]-6-methoxy-2-(4-methoxyphenyl)-N-methyl-2,3-dihydro-1H-inden-4-amine (PubChem CID 23087073) has the molecular formula C33H42N2O3 and a molecular weight of 514.71 g/mol. Its IUPAC name is N-[[4-[1-(azepan-2-yl)ethoxy]phenyl]methyl]-6-methoxy-2-(4-methoxyphenyl)-N-methyl-2,3-dihydro-1H-inden-4-amine.

Molecular Properties

Compound NameN-[[4-[1-(azepan-2-yl)ethoxy]phenyl]methyl]-6-methoxy-2-(4-methoxyphenyl)-N-methyl-2,3-dihydro-1H-inden-4-amine
PubChem CID23087073
Molecular FormulaC33H42N2O3
Molecular Weight514.71 g/mol
Exact Mass514.32
IUPAC NameN-[[4-[1-(azepan-2-yl)ethoxy]phenyl]methyl]-6-methoxy-2-(4-methoxyphenyl)-N-methyl-2,3-dihydro-1H-inden-4-amine
SMILESCOc1ccc(C2Cc3cc(OC)cc(N(C)Cc4ccc(OC(C)C5CCCCCN5)cc4)c3C2)cc1
InChIInChI=1S/C33H42N2O3/c1-23(32-8-6-5-7-17-34-32)38-29-13-9-24(10-14-29)22-35(2)33-21-30(37-4)19-27-18-26(20-31(27)33)25-11-15-28(36-3)16-12-25/h9-16,19,21,23,26,32,34H,5-8,17-18,20,22H2,1-4H3
InChIKeyDULMOSSJXFMAIW-UHFFFAOYSA-N
XLogP6.52
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-(azepan-2-yl)ethoxy]phenyl]methyl]-6-methoxy-2-(4-methoxyphenyl)-N-methyl-2,3-dihydro-1H-inden-4-amine?
The IUPAC name of N-[[4-[1-(azepan-2-yl)ethoxy]phenyl]methyl]-6-methoxy-2-(4-methoxyphenyl)-N-methyl-2,3-dihydro-1H-inden-4-amine (CID 23087073) is N-[[4-[1-(azepan-2-yl)ethoxy]phenyl]methyl]-6-methoxy-2-(4-methoxyphenyl)-N-methyl-2,3-dihydro-1H-inden-4-amine.
What is the SMILES notation for N-[[4-[1-(azepan-2-yl)ethoxy]phenyl]methyl]-6-methoxy-2-(4-methoxyphenyl)-N-methyl-2,3-dihydro-1H-inden-4-amine?
The canonical SMILES for N-[[4-[1-(azepan-2-yl)ethoxy]phenyl]methyl]-6-methoxy-2-(4-methoxyphenyl)-N-methyl-2,3-dihydro-1H-inden-4-amine is COc1ccc(C2Cc3cc(OC)cc(N(C)Cc4ccc(OC(C)C5CCCCCN5)cc4)c3C2)cc1.
What is the InChIKey of N-[[4-[1-(azepan-2-yl)ethoxy]phenyl]methyl]-6-methoxy-2-(4-methoxyphenyl)-N-methyl-2,3-dihydro-1H-inden-4-amine?
The InChIKey is DULMOSSJXFMAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O3/c1-23(32-8-6-5-7-17-34-32)38-29-13-9-24(10-14-29)22-35(2)33-21-30(37-4)19-27-18-26(20-31(27)33)25-11-15-28(36-3)16-12-25/h9-16,19,21,23,26,32,34H,5-8,17-18,20,22H2,1-4H3.
What are the key properties of N-[[4-[1-(azepan-2-yl)ethoxy]phenyl]methyl]-6-methoxy-2-(4-methoxyphenyl)-N-methyl-2,3-dihydro-1H-inden-4-amine?
N-[[4-[1-(azepan-2-yl)ethoxy]phenyl]methyl]-6-methoxy-2-(4-methoxyphenyl)-N-methyl-2,3-dihydro-1H-inden-4-amine has a molecular weight of 514.71 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-(azepan-2-yl)ethoxy]phenyl]methyl]-6-methoxy-2-(4-methoxyphenyl)-N-methyl-2,3-dihydro-1H-inden-4-amine is sourced from PubChem (CID 23087073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).