N-(2-aminoethyl)-4-[4-[6-(3-methoxypropoxy)-5-[2-(3-methoxypropoxy)-6-methylnaphthalen-1-yl]naphthalen-2-yl]phenyl]butanamide

C41H48N2O5 — CID 168851225

IUPACN-(2-aminoethyl)-4-[4-[6-(3-methoxypropoxy)-5-[2-(3-methoxypropoxy)-6-methylnaphthalen-1-yl]naphthalen-2-yl]phenyl]butanamide
SMILESCOCCCOc1ccc2cc(C)ccc2c1-c1c(OCCCOC)ccc2cc(-c3ccc(CCCC(=O)NCCN)cc3)ccc12
InChIInChI=1S/C41H48N2O5/c1-29-9-17-35-33(27-29)15-19-37(47-25-5-23-45-2)40(35)41-36-18-14-32(28-34(36)16-20-38(41)48-26-6-24-46-3)31-12-10-30(11-13-31)7-4-8-39(44)43-22-21-42/h9-20,27-28H,4-8,21-26,42H2,1-3H3,(H,43,44)
InChIKeyZJPVYMVTHMXJRR-UHFFFAOYSA-N
MW648.84 g/mol
LogP7.86
Rot. Bonds18

About N-(2-aminoethyl)-4-[4-[6-(3-methoxypropoxy)-5-[2-(3-methoxypropoxy)-6-methylnaphthalen-1-yl]naphthalen-2-yl]phenyl]butanamide

N-(2-aminoethyl)-4-[4-[6-(3-methoxypropoxy)-5-[2-(3-methoxypropoxy)-6-methylnaphthalen-1-yl]naphthalen-2-yl]phenyl]butanamide (PubChem CID 168851225) has the molecular formula C41H48N2O5 and a molecular weight of 648.84 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[4-[6-(3-methoxypropoxy)-5-[2-(3-methoxypropoxy)-6-methylnaphthalen-1-yl]naphthalen-2-yl]phenyl]butanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[4-[6-(3-methoxypropoxy)-5-[2-(3-methoxypropoxy)-6-methylnaphthalen-1-yl]naphthalen-2-yl]phenyl]butanamide
PubChem CID168851225
Molecular FormulaC41H48N2O5
Molecular Weight648.84 g/mol
Exact Mass648.36
IUPAC NameN-(2-aminoethyl)-4-[4-[6-(3-methoxypropoxy)-5-[2-(3-methoxypropoxy)-6-methylnaphthalen-1-yl]naphthalen-2-yl]phenyl]butanamide
SMILESCOCCCOc1ccc2cc(C)ccc2c1-c1c(OCCCOC)ccc2cc(-c3ccc(CCCC(=O)NCCN)cc3)ccc12
InChIInChI=1S/C41H48N2O5/c1-29-9-17-35-33(27-29)15-19-37(47-25-5-23-45-2)40(35)41-36-18-14-32(28-34(36)16-20-38(41)48-26-6-24-46-3)31-12-10-30(11-13-31)7-4-8-39(44)43-22-21-42/h9-20,27-28H,4-8,21-26,42H2,1-3H3,(H,43,44)
InChIKeyZJPVYMVTHMXJRR-UHFFFAOYSA-N
XLogP7.86
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-aminoethoxy)ethyl]-4-(4-methylphenyl)butanamide
CID 82354281
2-(4-aminophenyl)-N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]acetamide;hydrochloride
CID 119811607
N-(2-methoxyethyl)-3-(4-methylphenyl)propanamide
CID 19220427
N-[2-[2-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide
CID 177194400
N-(2-aminoethyl)-2-[4-(2-methoxyethyl)phenoxy]acetamide
CID 61207330
4-(6-methylnaphthalen-2-yl)butanehydrazide
CID 116843668
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenoxy)butanamide
CID 19175359
5-(2,5-dimethylphenoxy)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]pentanamide
CID 48503193
3-(2,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 18129621
N-(2-aminoethyl)-2-(2,4-dimethylphenyl)acetamide
CID 82283351
N-(3-aminopropyl)-6-(4-methoxyphenyl)hexanamide;hydrochloride
CID 119406247
3-[5-[6-(3-cyanophenyl)-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]benzonitrile
CID 164763709

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[4-[6-(3-methoxypropoxy)-5-[2-(3-methoxypropoxy)-6-methylnaphthalen-1-yl]naphthalen-2-yl]phenyl]butanamide?
The IUPAC name of N-(2-aminoethyl)-4-[4-[6-(3-methoxypropoxy)-5-[2-(3-methoxypropoxy)-6-methylnaphthalen-1-yl]naphthalen-2-yl]phenyl]butanamide (CID 168851225) is N-(2-aminoethyl)-4-[4-[6-(3-methoxypropoxy)-5-[2-(3-methoxypropoxy)-6-methylnaphthalen-1-yl]naphthalen-2-yl]phenyl]butanamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[4-[6-(3-methoxypropoxy)-5-[2-(3-methoxypropoxy)-6-methylnaphthalen-1-yl]naphthalen-2-yl]phenyl]butanamide?
The canonical SMILES for N-(2-aminoethyl)-4-[4-[6-(3-methoxypropoxy)-5-[2-(3-methoxypropoxy)-6-methylnaphthalen-1-yl]naphthalen-2-yl]phenyl]butanamide is COCCCOc1ccc2cc(C)ccc2c1-c1c(OCCCOC)ccc2cc(-c3ccc(CCCC(=O)NCCN)cc3)ccc12.
What is the InChIKey of N-(2-aminoethyl)-4-[4-[6-(3-methoxypropoxy)-5-[2-(3-methoxypropoxy)-6-methylnaphthalen-1-yl]naphthalen-2-yl]phenyl]butanamide?
The InChIKey is ZJPVYMVTHMXJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N2O5/c1-29-9-17-35-33(27-29)15-19-37(47-25-5-23-45-2)40(35)41-36-18-14-32(28-34(36)16-20-38(41)48-26-6-24-46-3)31-12-10-30(11-13-31)7-4-8-39(44)43-22-21-42/h9-20,27-28H,4-8,21-26,42H2,1-3H3,(H,43,44).
What are the key properties of N-(2-aminoethyl)-4-[4-[6-(3-methoxypropoxy)-5-[2-(3-methoxypropoxy)-6-methylnaphthalen-1-yl]naphthalen-2-yl]phenyl]butanamide?
N-(2-aminoethyl)-4-[4-[6-(3-methoxypropoxy)-5-[2-(3-methoxypropoxy)-6-methylnaphthalen-1-yl]naphthalen-2-yl]phenyl]butanamide has a molecular weight of 648.84 g/mol, XLogP of 7.86, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[4-[6-(3-methoxypropoxy)-5-[2-(3-methoxypropoxy)-6-methylnaphthalen-1-yl]naphthalen-2-yl]phenyl]butanamide is sourced from PubChem (CID 168851225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).