N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline

C35H44N2O3 — CID 66626307

IUPACN-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline
SMILESCOc1ccc2c(c1)CC(C)(C)C(c1ccc(OC)cc1NCc1ccc(OCCN3CCCCCC3)cc1)=C2
InChIInChI=1S/C35H44N2O3/c1-35(2)24-28-21-30(38-3)14-11-27(28)22-33(35)32-16-15-31(39-4)23-34(32)36-25-26-9-12-29(13-10-26)40-20-19-37-17-7-5-6-8-18-37/h9-16,21-23,36H,5-8,17-20,24-25H2,1-4H3
InChIKeyXYXKMJNQCLVULJ-UHFFFAOYSA-N
MW540.75 g/mol
LogP7.69
Rot. Bonds10

About N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline

N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline (PubChem CID 66626307) has the molecular formula C35H44N2O3 and a molecular weight of 540.75 g/mol. Its IUPAC name is N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline.

Molecular Properties

Compound NameN-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline
PubChem CID66626307
Molecular FormulaC35H44N2O3
Molecular Weight540.75 g/mol
Exact Mass540.34
IUPAC NameN-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline
SMILESCOc1ccc2c(c1)CC(C)(C)C(c1ccc(OC)cc1NCc1ccc(OCCN3CCCCCC3)cc1)=C2
InChIInChI=1S/C35H44N2O3/c1-35(2)24-28-21-30(38-3)14-11-27(28)22-33(35)32-16-15-31(39-4)23-34(32)36-25-26-9-12-29(13-10-26)40-20-19-37-17-7-5-6-8-18-37/h9-16,21-23,36H,5-8,17-20,24-25H2,1-4H3
InChIKeyXYXKMJNQCLVULJ-UHFFFAOYSA-N
XLogP7.69
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[2-(azepan-1-yl)ethoxy]phenyl]propyl]-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline
CID 66628000
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
5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline
CID 69036632
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-methylindol-2-yl)aniline
CID 66627486
6-methoxy-2-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 22960586
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline
CID 12052626
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
1-[2-[4-[2-[(4-fluorophenyl)methyl]-4-methoxyphenyl]phenoxy]ethyl]pyrrolidine
CID 67842525
1-[2-[4-(6-methoxy-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl]pyrrolidine;hydrochloride
CID 142632919
3,4-dimethoxy-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzamide
CID 3078820

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline?
The IUPAC name of N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline (CID 66626307) is N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline.
What is the SMILES notation for N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline?
The canonical SMILES for N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline is COc1ccc2c(c1)CC(C)(C)C(c1ccc(OC)cc1NCc1ccc(OCCN3CCCCCC3)cc1)=C2.
What is the InChIKey of N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline?
The InChIKey is XYXKMJNQCLVULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O3/c1-35(2)24-28-21-30(38-3)14-11-27(28)22-33(35)32-16-15-31(39-4)23-34(32)36-25-26-9-12-29(13-10-26)40-20-19-37-17-7-5-6-8-18-37/h9-16,21-23,36H,5-8,17-20,24-25H2,1-4H3.
What are the key properties of N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline?
N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline has a molecular weight of 540.75 g/mol, XLogP of 7.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(6-methoxy-3,3-dimethyl-4H-naphthalen-2-yl)aniline is sourced from PubChem (CID 66626307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).