N-[[6-(hydroxymethyl)-5-methyl-8-oxa-5-azaspiro[3.5]nonan-6-yl]methyl]-3-(prop-2-enoylamino)benzamide

C20H27N3O4 — CID 166407385

IUPACN-[[6-(hydroxymethyl)-5-methyl-8-oxa-5-azaspiro[3.5]nonan-6-yl]methyl]-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)NCC2(CO)COCC3(CCC3)N2C)c1
InChIInChI=1S/C20H27N3O4/c1-3-17(25)22-16-7-4-6-15(10-16)18(26)21-11-20(12-24)14-27-13-19(23(20)2)8-5-9-19/h3-4,6-7,10,24H,1,5,8-9,11-14H2,2H3,(H,21,26)(H,22,25)
InChIKeyIFJWHUKNEZUKEF-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.16
Rot. Bonds6

About N-[[6-(hydroxymethyl)-5-methyl-8-oxa-5-azaspiro[3.5]nonan-6-yl]methyl]-3-(prop-2-enoylamino)benzamide

N-[[6-(hydroxymethyl)-5-methyl-8-oxa-5-azaspiro[3.5]nonan-6-yl]methyl]-3-(prop-2-enoylamino)benzamide (PubChem CID 166407385) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is N-[[6-(hydroxymethyl)-5-methyl-8-oxa-5-azaspiro[3.5]nonan-6-yl]methyl]-3-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[[6-(hydroxymethyl)-5-methyl-8-oxa-5-azaspiro[3.5]nonan-6-yl]methyl]-3-(prop-2-enoylamino)benzamide
PubChem CID166407385
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC NameN-[[6-(hydroxymethyl)-5-methyl-8-oxa-5-azaspiro[3.5]nonan-6-yl]methyl]-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)NCC2(CO)COCC3(CCC3)N2C)c1
InChIInChI=1S/C20H27N3O4/c1-3-17(25)22-16-7-4-6-15(10-16)18(26)21-11-20(12-24)14-27-13-19(23(20)2)8-5-9-19/h3-4,6-7,10,24H,1,5,8-9,11-14H2,2H3,(H,21,26)(H,22,25)
InChIKeyIFJWHUKNEZUKEF-UHFFFAOYSA-N
XLogP1.16
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-morpholin-4-yloxan-4-yl)methyl]-3-(prop-2-enoylamino)benzamide
CID 166407354
N-[(2,2-difluoro-1-phenylcyclopropyl)methyl]-3-(prop-2-enoylamino)benzamide
CID 166412242
N-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-3-(prop-2-enoylamino)benzamide
CID 166412228
N-[3-(diethylcarbamoyl)phenyl]-3-(prop-2-enoylamino)benzamide
CID 141125198
N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-3-(prop-2-enoylamino)benzamide
CID 166407372
N,N-diethyl-3-(prop-2-enoylamino)benzamide
CID 43616413
N-cyclopropyl-3-(prop-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 167874796
N-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-(prop-2-enoylamino)benzamide
CID 166412050
N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-(prop-2-enoylamino)benzamide
CID 166411818
1-[[[3-(dimethylamino)benzoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445284
N-ethyl-N-(oxan-4-ylmethyl)-3-(prop-2-enoylamino)benzamide
CID 166410817
N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166407336

Frequently Asked Questions

What is the IUPAC name of N-[[6-(hydroxymethyl)-5-methyl-8-oxa-5-azaspiro[3.5]nonan-6-yl]methyl]-3-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[[6-(hydroxymethyl)-5-methyl-8-oxa-5-azaspiro[3.5]nonan-6-yl]methyl]-3-(prop-2-enoylamino)benzamide (CID 166407385) is N-[[6-(hydroxymethyl)-5-methyl-8-oxa-5-azaspiro[3.5]nonan-6-yl]methyl]-3-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[[6-(hydroxymethyl)-5-methyl-8-oxa-5-azaspiro[3.5]nonan-6-yl]methyl]-3-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[[6-(hydroxymethyl)-5-methyl-8-oxa-5-azaspiro[3.5]nonan-6-yl]methyl]-3-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1cccc(C(=O)NCC2(CO)COCC3(CCC3)N2C)c1.
What is the InChIKey of N-[[6-(hydroxymethyl)-5-methyl-8-oxa-5-azaspiro[3.5]nonan-6-yl]methyl]-3-(prop-2-enoylamino)benzamide?
The InChIKey is IFJWHUKNEZUKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-3-17(25)22-16-7-4-6-15(10-16)18(26)21-11-20(12-24)14-27-13-19(23(20)2)8-5-9-19/h3-4,6-7,10,24H,1,5,8-9,11-14H2,2H3,(H,21,26)(H,22,25).
What are the key properties of N-[[6-(hydroxymethyl)-5-methyl-8-oxa-5-azaspiro[3.5]nonan-6-yl]methyl]-3-(prop-2-enoylamino)benzamide?
N-[[6-(hydroxymethyl)-5-methyl-8-oxa-5-azaspiro[3.5]nonan-6-yl]methyl]-3-(prop-2-enoylamino)benzamide has a molecular weight of 373.45 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(hydroxymethyl)-5-methyl-8-oxa-5-azaspiro[3.5]nonan-6-yl]methyl]-3-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166407385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).