2,2-dimethyl-N-[2-[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]ethyl]oxane-4-carboxamide

C29H36N2O3 — CID 45214288

IUPAC2,2-dimethyl-N-[2-[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]ethyl]oxane-4-carboxamide
SMILESCN(Cc1ccc(OCCNC(=O)C2CCOC(C)(C)C2)cc1)Cc1cccc2ccccc12
InChIInChI=1S/C29H36N2O3/c1-29(2)19-24(15-17-34-29)28(32)30-16-18-33-26-13-11-22(12-14-26)20-31(3)21-25-9-6-8-23-7-4-5-10-27(23)25/h4-14,24H,15-21H2,1-3H3,(H,30,32)
InChIKeyMWWUEKFAMVCJRX-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.17
Rot. Bonds9

About 2,2-dimethyl-N-[2-[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]ethyl]oxane-4-carboxamide

2,2-dimethyl-N-[2-[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]ethyl]oxane-4-carboxamide (PubChem CID 45214288) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]ethyl]oxane-4-carboxamide
PubChem CID45214288
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name2,2-dimethyl-N-[2-[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]ethyl]oxane-4-carboxamide
SMILESCN(Cc1ccc(OCCNC(=O)C2CCOC(C)(C)C2)cc1)Cc1cccc2ccccc12
InChIInChI=1S/C29H36N2O3/c1-29(2)19-24(15-17-34-29)28(32)30-16-18-33-26-13-11-22(12-14-26)20-31(3)21-25-9-6-8-23-7-4-5-10-27(23)25/h4-14,24H,15-21H2,1-3H3,(H,30,32)
InChIKeyMWWUEKFAMVCJRX-UHFFFAOYSA-N
XLogP5.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-methyl-N-[2-[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide
CID 125178920
4-fluoro-N-[2-[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]ethyl]benzamide
CID 26339767
3-fluoro-N-[2-[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]ethyl]benzamide
CID 42213619
(4R)-2,2-dimethyl-N-(2-phenylethyl)oxane-4-carboxamide
CID 930235
N-[2-(4-methoxyphenoxy)ethyl]cyclopropanecarboxamide
CID 8935452
N-[4-[3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]acetamide
CID 45183797
(2S)-N-[2-(4-ethylphenoxy)ethyl]-2-methyl-3-naphthalen-1-ylpropanamide
CID 100509329
1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide
CID 45238800
N-cyclopropyl-N'-methyl-N'-(naphthalen-1-ylmethyl)ethane-1,2-diamine
CID 55002950
1-[(4R)-2,2-dimethyloxan-4-yl]-2-phenylethanone
CID 915167
N-(2-phenoxyethyl)cyclopentanecarboxamide
CID 30349598
[3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 45181476

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]ethyl]oxane-4-carboxamide?
The IUPAC name of 2,2-dimethyl-N-[2-[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]ethyl]oxane-4-carboxamide (CID 45214288) is 2,2-dimethyl-N-[2-[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]ethyl]oxane-4-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]ethyl]oxane-4-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-[2-[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]ethyl]oxane-4-carboxamide is CN(Cc1ccc(OCCNC(=O)C2CCOC(C)(C)C2)cc1)Cc1cccc2ccccc12.
What is the InChIKey of 2,2-dimethyl-N-[2-[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]ethyl]oxane-4-carboxamide?
The InChIKey is MWWUEKFAMVCJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-29(2)19-24(15-17-34-29)28(32)30-16-18-33-26-13-11-22(12-14-26)20-31(3)21-25-9-6-8-23-7-4-5-10-27(23)25/h4-14,24H,15-21H2,1-3H3,(H,30,32).
What are the key properties of 2,2-dimethyl-N-[2-[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]ethyl]oxane-4-carboxamide?
2,2-dimethyl-N-[2-[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]ethyl]oxane-4-carboxamide has a molecular weight of 460.62 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 45214288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).