N-[[3-[4-[3-[benzyl(methyl)amino]-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide

C42H46N2O6 — CID 10009709

IUPACN-[[3-[4-[3-[benzyl(methyl)amino]-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide
SMILESCCOC(Cc1ccc(-c2cccc(CN(C)C(=O)c3ccc4cc(OCOCCOC)ccc4c3)c2)cc1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C42H46N2O6/c1-5-49-40(42(46)44(3)28-32-10-7-6-8-11-32)25-31-14-16-34(17-15-31)35-13-9-12-33(24-35)29-43(2)41(45)38-19-18-37-27-39(21-20-36(37)26-38)50-30-48-23-22-47-4/h6-21,24,26-27,40H,5,22-23,25,28-30H2,1-4H3
InChIKeyVMUHOAAZKBXXMI-UHFFFAOYSA-N
MW674.84 g/mol
LogP7.38
Rot. Bonds17

About N-[[3-[4-[3-[benzyl(methyl)amino]-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide

N-[[3-[4-[3-[benzyl(methyl)amino]-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide (PubChem CID 10009709) has the molecular formula C42H46N2O6 and a molecular weight of 674.84 g/mol. Its IUPAC name is N-[[3-[4-[3-[benzyl(methyl)amino]-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-[3-[benzyl(methyl)amino]-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide
PubChem CID10009709
Molecular FormulaC42H46N2O6
Molecular Weight674.84 g/mol
Exact Mass674.34
IUPAC NameN-[[3-[4-[3-[benzyl(methyl)amino]-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide
SMILESCCOC(Cc1ccc(-c2cccc(CN(C)C(=O)c3ccc4cc(OCOCCOC)ccc4c3)c2)cc1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C42H46N2O6/c1-5-49-40(42(46)44(3)28-32-10-7-6-8-11-32)25-31-14-16-34(17-15-31)35-13-9-12-33(24-35)29-43(2)41(45)38-19-18-37-27-39(21-20-36(37)26-38)50-30-48-23-22-47-4/h6-21,24,26-27,40H,5,22-23,25,28-30H2,1-4H3
InChIKeyVMUHOAAZKBXXMI-UHFFFAOYSA-N
XLogP7.38
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.84
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-ethoxy-3-[4-[3-[[[6-(2-methoxyethoxymethoxy)naphthalene-2-carbonyl]-methylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid
CID 150306586
N-[[3-[4-[2-ethoxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]phenyl]methyl]-6-hydroxy-N-methylnaphthalene-2-carboxamide
CID 10460565
(2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 91035288
N-[[3-[4-(2-ethoxy-3-morpholin-4-yl-3-oxopropyl)phenyl]phenyl]methyl]-N-methylquinoxaline-6-carboxamide
CID 10370003
(2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11187872
2-[4-[[methyl(naphthalene-2-carbonyl)amino]methyl]phenoxy]acetic acid
CID 138043891
2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 18443601
N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-4-[4-(2-methoxyethoxy)phenyl]-N-methylbenzamide
CID 10393435
[3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid
CID 91406190
N-[[3-[4-[2-ethoxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]phenyl]methyl]-N-methyl-4-phenoxybenzamide
CID 10460765
(2S)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-naphthalen-2-yloxybutanamide
CID 38011722
2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid
CID 10324899

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[3-[benzyl(methyl)amino]-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide?
The IUPAC name of N-[[3-[4-[3-[benzyl(methyl)amino]-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide (CID 10009709) is N-[[3-[4-[3-[benzyl(methyl)amino]-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide.
What is the SMILES notation for N-[[3-[4-[3-[benzyl(methyl)amino]-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide?
The canonical SMILES for N-[[3-[4-[3-[benzyl(methyl)amino]-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide is CCOC(Cc1ccc(-c2cccc(CN(C)C(=O)c3ccc4cc(OCOCCOC)ccc4c3)c2)cc1)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-[[3-[4-[3-[benzyl(methyl)amino]-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide?
The InChIKey is VMUHOAAZKBXXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N2O6/c1-5-49-40(42(46)44(3)28-32-10-7-6-8-11-32)25-31-14-16-34(17-15-31)35-13-9-12-33(24-35)29-43(2)41(45)38-19-18-37-27-39(21-20-36(37)26-38)50-30-48-23-22-47-4/h6-21,24,26-27,40H,5,22-23,25,28-30H2,1-4H3.
What are the key properties of N-[[3-[4-[3-[benzyl(methyl)amino]-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide?
N-[[3-[4-[3-[benzyl(methyl)amino]-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide has a molecular weight of 674.84 g/mol, XLogP of 7.38, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[3-[benzyl(methyl)amino]-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide is sourced from PubChem (CID 10009709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).