N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide

C22H31NO3 — CID 119060920

IUPACN-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide
SMILESCN(CC1(CO)CCOCC1)C(=O)C1(c2ccccc2)CC12CCCC2
InChIInChI=1S/C22H31NO3/c1-23(16-20(17-24)11-13-26-14-12-20)19(25)22(18-7-3-2-4-8-18)15-21(22)9-5-6-10-21/h2-4,7-8,24H,5-6,9-17H2,1H3
InChIKeyPMAHRNMOVHHWDI-UHFFFAOYSA-N
MW357.49 g/mol
LogP3.14
Rot. Bonds5

About N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide

N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide (PubChem CID 119060920) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide
PubChem CID119060920
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC NameN-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide
SMILESCN(CC1(CO)CCOCC1)C(=O)C1(c2ccccc2)CC12CCCC2
InChIInChI=1S/C22H31NO3/c1-23(16-20(17-24)11-13-26-14-12-20)19(25)22(18-7-3-2-4-8-18)15-21(22)9-5-6-10-21/h2-4,7-8,24H,5-6,9-17H2,1H3
InChIKeyPMAHRNMOVHHWDI-UHFFFAOYSA-N
XLogP3.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide
CID 126427661
(2R)-N-[1-(hydroxymethyl)cyclopentyl]-2-phenylspiro[2.4]heptane-2-carboxamide
CID 126423700
4-(2-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylbenzamide
CID 91788116
3-(3-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylbenzamide
CID 91769756
2-(difluoromethoxy)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylbenzamide
CID 91791837
(2S)-N-(2-hydroxyethyl)-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[2.4]heptane-2-carboxamide
CID 126439131
methyl 2-phenylspiro[2.3]hexane-2-carboxylate
CID 134589125
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylacetamide
CID 95122507
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-(4-oxoquinolin-1-yl)acetamide
CID 91772391
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-3-pyridin-3-ylpropanamide
CID 70707076
1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea
CID 72888412
(3-hydroxyazetidin-1-yl)-[(2S)-2-phenylspiro[2.4]heptan-2-yl]methanone
CID 126449981

Frequently Asked Questions

What is the IUPAC name of N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide?
The IUPAC name of N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide (CID 119060920) is N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide is CN(CC1(CO)CCOCC1)C(=O)C1(c2ccccc2)CC12CCCC2.
What is the InChIKey of N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide?
The InChIKey is PMAHRNMOVHHWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-23(16-20(17-24)11-13-26-14-12-20)19(25)22(18-7-3-2-4-8-18)15-21(22)9-5-6-10-21/h2-4,7-8,24H,5-6,9-17H2,1H3.
What are the key properties of N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide?
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide has a molecular weight of 357.49 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 119060920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).