N-[4-[3-(hydroxymethyl)-8-oxa-2-azaspiro[4.5]decane-2-carbonyl]phenyl]-N-methylprop-2-enamide

C20H26N2O4 — CID 166414247

IUPACN-[4-[3-(hydroxymethyl)-8-oxa-2-azaspiro[4.5]decane-2-carbonyl]phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CC3(CCOCC3)CC2CO)cc1
InChIInChI=1S/C20H26N2O4/c1-3-18(24)21(2)16-6-4-15(5-7-16)19(25)22-14-20(12-17(22)13-23)8-10-26-11-9-20/h3-7,17,23H,1,8-14H2,2H3
InChIKeyKVVQLVORPCDWBR-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.84
Rot. Bonds4

About N-[4-[3-(hydroxymethyl)-8-oxa-2-azaspiro[4.5]decane-2-carbonyl]phenyl]-N-methylprop-2-enamide

N-[4-[3-(hydroxymethyl)-8-oxa-2-azaspiro[4.5]decane-2-carbonyl]phenyl]-N-methylprop-2-enamide (PubChem CID 166414247) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[4-[3-(hydroxymethyl)-8-oxa-2-azaspiro[4.5]decane-2-carbonyl]phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-(hydroxymethyl)-8-oxa-2-azaspiro[4.5]decane-2-carbonyl]phenyl]-N-methylprop-2-enamide
PubChem CID166414247
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC NameN-[4-[3-(hydroxymethyl)-8-oxa-2-azaspiro[4.5]decane-2-carbonyl]phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CC3(CCOCC3)CC2CO)cc1
InChIInChI=1S/C20H26N2O4/c1-3-18(24)21(2)16-6-4-15(5-7-16)19(25)22-14-20(12-17(22)13-23)8-10-26-11-9-20/h3-7,17,23H,1,8-14H2,2H3
InChIKeyKVVQLVORPCDWBR-UHFFFAOYSA-N
XLogP1.84
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cambridge id 5648552
CID 872988
Ethyl 1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-4-carboxylate
CID 9437486
[4-[4-(Dimethylamino)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 16338359
1-[4-(Morpholine-4-carbonyl)phenyl]pyrrolidin-2-one
CID 3240054
Ethyl 1-[4-(dimethylamino)benzoyl]-2-methylpyrrolidine-2-carboxylate
CID 49778846
Ethyl 1-[4-(dimethylamino)benzoyl]-3-methylpiperidine-3-carboxylate
CID 49792094
N-ethyl-3-fluoro-4-morpholin-4-yl-N-(oxolan-3-ylmethyl)benzamide
CID 53585208
4-(dimethylamino)-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 56765172
[(3R*,4R*)-1-[4-(dimethylamino)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70777212
{3-Ethyl-1-[4-(4-methyl-1-piperazinyl)benzoyl]-3-piperidinyl}methanol
CID 72856045
N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]methyl]-4-(dimethylamino)benzamide
CID 24916937
N-{[(2r,3r,4r,5r)-3,4-Dihydroxy-5-(Hydroxymethyl)pyrrolidin-2-Yl]methyl}-4-(Dimethylamino)benzamide
CID 15959255

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(hydroxymethyl)-8-oxa-2-azaspiro[4.5]decane-2-carbonyl]phenyl]-N-methylprop-2-enamide?
The IUPAC name of N-[4-[3-(hydroxymethyl)-8-oxa-2-azaspiro[4.5]decane-2-carbonyl]phenyl]-N-methylprop-2-enamide (CID 166414247) is N-[4-[3-(hydroxymethyl)-8-oxa-2-azaspiro[4.5]decane-2-carbonyl]phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[4-[3-(hydroxymethyl)-8-oxa-2-azaspiro[4.5]decane-2-carbonyl]phenyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[4-[3-(hydroxymethyl)-8-oxa-2-azaspiro[4.5]decane-2-carbonyl]phenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1ccc(C(=O)N2CC3(CCOCC3)CC2CO)cc1.
What is the InChIKey of N-[4-[3-(hydroxymethyl)-8-oxa-2-azaspiro[4.5]decane-2-carbonyl]phenyl]-N-methylprop-2-enamide?
The InChIKey is KVVQLVORPCDWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-3-18(24)21(2)16-6-4-15(5-7-16)19(25)22-14-20(12-17(22)13-23)8-10-26-11-9-20/h3-7,17,23H,1,8-14H2,2H3.
What are the key properties of N-[4-[3-(hydroxymethyl)-8-oxa-2-azaspiro[4.5]decane-2-carbonyl]phenyl]-N-methylprop-2-enamide?
N-[4-[3-(hydroxymethyl)-8-oxa-2-azaspiro[4.5]decane-2-carbonyl]phenyl]-N-methylprop-2-enamide has a molecular weight of 358.44 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(hydroxymethyl)-8-oxa-2-azaspiro[4.5]decane-2-carbonyl]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 166414247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).