4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide

C25H32N2O3 — CID 131669555

IUPAC4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide
SMILESCc1ccc(CN2CCOCC3(CCC(CNC(=O)c4ccc(C)cc4)O3)C2)cc1
InChIInChI=1S/C25H32N2O3/c1-19-3-7-21(8-4-19)16-27-13-14-29-18-25(17-27)12-11-23(30-25)15-26-24(28)22-9-5-20(2)6-10-22/h3-10,23H,11-18H2,1-2H3,(H,26,28)
InChIKeyPAXKMWPDJXWEKB-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.48
Rot. Bonds5

About 4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide

4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide (PubChem CID 131669555) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide
PubChem CID131669555
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide
SMILESCc1ccc(CN2CCOCC3(CCC(CNC(=O)c4ccc(C)cc4)O3)C2)cc1
InChIInChI=1S/C25H32N2O3/c1-19-3-7-21(8-4-19)16-27-13-14-29-18-25(17-27)12-11-23(30-25)15-26-24(28)22-9-5-20(2)6-10-22/h3-10,23H,11-18H2,1-2H3,(H,26,28)
InChIKeyPAXKMWPDJXWEKB-UHFFFAOYSA-N
XLogP3.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S,5S)-7-[(2-chlorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide
CID 124780271
3,5-dimethyl-N-[[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
CID 118755019
N-[[(2S,5R)-7-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 133135819
(2S,5S)-7-[(4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124784205
7-[(4-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131648191
N-[[(2S,5R)-7-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 133142868
(2R,5S)-2-(morpholin-4-ylmethyl)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97375510
N-[[(2S,5S)-7-(2-methoxyethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrazine-2-carboxamide
CID 124798184
7-[(4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829298
N-[[(2S,5S)-7-[(2-methoxyquinolin-3-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide
CID 124895157
4-(azepan-1-ylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 43921278
4-(4-fluorophenyl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
CID 26278296

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide?
The IUPAC name of 4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide (CID 131669555) is 4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide?
The canonical SMILES for 4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide is Cc1ccc(CN2CCOCC3(CCC(CNC(=O)c4ccc(C)cc4)O3)C2)cc1.
What is the InChIKey of 4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide?
The InChIKey is PAXKMWPDJXWEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-19-3-7-21(8-4-19)16-27-13-14-29-18-25(17-27)12-11-23(30-25)15-26-24(28)22-9-5-20(2)6-10-22/h3-10,23H,11-18H2,1-2H3,(H,26,28).
What are the key properties of 4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide?
4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide has a molecular weight of 408.54 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide is sourced from PubChem (CID 131669555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).