N-[3-[4-[2-(azepan-1-yl)ethoxy]phenyl]propyl]-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline

C36H46N2O2 — CID 66628000

IUPACN-[3-[4-[2-(azepan-1-yl)ethoxy]phenyl]propyl]-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline
SMILESCOc1ccc2c(c1)CC(C)(C)C(c1ccccc1NCCCc1ccc(OCCN3CCCCCC3)cc1)=C2
InChIInChI=1S/C36H46N2O2/c1-36(2)27-30-25-32(39-3)19-16-29(30)26-34(36)33-12-6-7-13-35(33)37-20-10-11-28-14-17-31(18-15-28)40-24-23-38-21-8-4-5-9-22-38/h6-7,12-19,25-26,37H,4-5,8-11,20-24,27H2,1-3H3
InChIKeyZFJRFRBWSQWPJS-UHFFFAOYSA-N
MW538.78 g/mol
LogP8.12
Rot. Bonds11

About N-[3-[4-[2-(azepan-1-yl)ethoxy]phenyl]propyl]-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline

N-[3-[4-[2-(azepan-1-yl)ethoxy]phenyl]propyl]-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline (PubChem CID 66628000) has the molecular formula C36H46N2O2 and a molecular weight of 538.78 g/mol. Its IUPAC name is N-[3-[4-[2-(azepan-1-yl)ethoxy]phenyl]propyl]-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline.

Molecular Properties

Compound NameN-[3-[4-[2-(azepan-1-yl)ethoxy]phenyl]propyl]-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline
PubChem CID66628000
Molecular FormulaC36H46N2O2
Molecular Weight538.78 g/mol
Exact Mass538.36
IUPAC NameN-[3-[4-[2-(azepan-1-yl)ethoxy]phenyl]propyl]-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline
SMILESCOc1ccc2c(c1)CC(C)(C)C(c1ccccc1NCCCc1ccc(OCCN3CCCCCC3)cc1)=C2
InChIInChI=1S/C36H46N2O2/c1-36(2)27-30-25-32(39-3)19-16-29(30)26-34(36)33-12-6-7-13-35(33)37-20-10-11-28-14-17-31(18-15-28)40-24-23-38-21-8-4-5-9-22-38/h6-7,12-19,25-26,37H,4-5,8-11,20-24,27H2,1-3H3
InChIKeyZFJRFRBWSQWPJS-UHFFFAOYSA-N
XLogP8.12
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.78
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline
CID 66626307
N-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-yl]-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline
CID 66625873
N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-2-yl)aniline
CID 66627901
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
6-[2-[3-[4-[2-(azetidin-1-yl)ethoxy]phenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 66627754
6-methoxy-2-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 22960586
1-[3-(4-methoxyphenyl)propyl]piperidine
CID 42640027
1-[2-(4-propylphenoxy)ethyl]pyrrolidine
CID 54244276
1-[6-(4-methoxyphenyl)hexyl]piperidine
CID 129295861
2,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093801
1-[2-[4-[[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methyl]phenoxy]ethyl]piperidine
CID 23300067
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-(azepan-1-yl)ethoxy]phenyl]propyl]-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline?
The IUPAC name of N-[3-[4-[2-(azepan-1-yl)ethoxy]phenyl]propyl]-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline (CID 66628000) is N-[3-[4-[2-(azepan-1-yl)ethoxy]phenyl]propyl]-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline.
What is the SMILES notation for N-[3-[4-[2-(azepan-1-yl)ethoxy]phenyl]propyl]-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline?
The canonical SMILES for N-[3-[4-[2-(azepan-1-yl)ethoxy]phenyl]propyl]-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline is COc1ccc2c(c1)CC(C)(C)C(c1ccccc1NCCCc1ccc(OCCN3CCCCCC3)cc1)=C2.
What is the InChIKey of N-[3-[4-[2-(azepan-1-yl)ethoxy]phenyl]propyl]-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline?
The InChIKey is ZFJRFRBWSQWPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O2/c1-36(2)27-30-25-32(39-3)19-16-29(30)26-34(36)33-12-6-7-13-35(33)37-20-10-11-28-14-17-31(18-15-28)40-24-23-38-21-8-4-5-9-22-38/h6-7,12-19,25-26,37H,4-5,8-11,20-24,27H2,1-3H3.
What are the key properties of N-[3-[4-[2-(azepan-1-yl)ethoxy]phenyl]propyl]-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline?
N-[3-[4-[2-(azepan-1-yl)ethoxy]phenyl]propyl]-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline has a molecular weight of 538.78 g/mol, XLogP of 8.12, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-(azepan-1-yl)ethoxy]phenyl]propyl]-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline is sourced from PubChem (CID 66628000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).