benzyl 6-[(N-propanoylanilino)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;N-phenyl-N-[[8-(2-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decan-6-yl]methyl]propanamide

C50H62N4O8 — CID 158631200

IUPACbenzyl 6-[(N-propanoylanilino)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;N-phenyl-N-[[8-(2-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decan-6-yl]methyl]propanamide
SMILESCCC(=O)N(CC1CN(C(=O)OCc2ccccc2)CCC12OCCO2)c1ccccc1.CCC(=O)N(CC1CN(CCc2ccccc2)CCC12OCCO2)c1ccccc1
InChIInChI=1S/C25H30N2O5.C25H32N2O3/c1-2-23(28)27(22-11-7-4-8-12-22)18-21-17-26(14-13-25(21)31-15-16-32-25)24(29)30-19-20-9-5-3-6-10-20;1-2-24(28)27(23-11-7-4-8-12-23)20-22-19-26(15-13-21-9-5-3-6-10-21)16-14-25(22)29-17-18-30-25/h3-12,21H,2,13-19H2,1H3;3-12,22H,2,13-20H2,1H3
InChIKeyHZFFZJPYGDXNPM-UHFFFAOYSA-N
MW847.07 g/mol
LogP7.57
Rot. Bonds13

About benzyl 6-[(N-propanoylanilino)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;N-phenyl-N-[[8-(2-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decan-6-yl]methyl]propanamide

benzyl 6-[(N-propanoylanilino)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;N-phenyl-N-[[8-(2-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decan-6-yl]methyl]propanamide (PubChem CID 158631200) has the molecular formula C50H62N4O8 and a molecular weight of 847.07 g/mol. Its IUPAC name is benzyl 6-[(N-propanoylanilino)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;N-phenyl-N-[[8-(2-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decan-6-yl]methyl]propanamide.

Molecular Properties

Compound Namebenzyl 6-[(N-propanoylanilino)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;N-phenyl-N-[[8-(2-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decan-6-yl]methyl]propanamide
PubChem CID158631200
Molecular FormulaC50H62N4O8
Molecular Weight847.07 g/mol
Exact Mass846.46
IUPAC Namebenzyl 6-[(N-propanoylanilino)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;N-phenyl-N-[[8-(2-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decan-6-yl]methyl]propanamide
SMILESCCC(=O)N(CC1CN(C(=O)OCc2ccccc2)CCC12OCCO2)c1ccccc1.CCC(=O)N(CC1CN(CCc2ccccc2)CCC12OCCO2)c1ccccc1
InChIInChI=1S/C25H30N2O5.C25H32N2O3/c1-2-23(28)27(22-11-7-4-8-12-22)18-21-17-26(14-13-25(21)31-15-16-32-25)24(29)30-19-20-9-5-3-6-10-20;1-2-24(28)27(23-11-7-4-8-12-23)20-22-19-26(15-13-21-9-5-3-6-10-21)16-14-25(22)29-17-18-30-25/h3-12,21H,2,13-19H2,1H3;3-12,22H,2,13-20H2,1H3
InChIKeyHZFFZJPYGDXNPM-UHFFFAOYSA-N
XLogP7.57
TPSA110.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.07
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze benzyl 6-[(N-propanoylanilino)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;N-phenyl-N-[[8-(2-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decan-6-yl]methyl]propanamide with MolForge

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Related Compounds

benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate
CID 20598087
benzyl 6-(anilinomethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 20598083
benzyl 6-fluoro-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 90177792
N-[[2-acetyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-phenylpropanamide
CID 12043919
3-methyl-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid
CID 70611057
methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 165365203
2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 163899623
2-oxo-2-phenylmethoxyacetic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 155024434
benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746111
benzyl (3R)-3-hydroxy-4,4-dimethoxypiperidine-1-carboxylate
CID 102421396
benzyl (2S)-2-(ethoxymethyl)morpholine-4-carboxylate
CID 175632002
benzyl (2R)-2-ethylmorpholine-4-carboxylate
CID 164672406

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(N-propanoylanilino)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;N-phenyl-N-[[8-(2-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decan-6-yl]methyl]propanamide?
The IUPAC name of benzyl 6-[(N-propanoylanilino)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;N-phenyl-N-[[8-(2-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decan-6-yl]methyl]propanamide (CID 158631200) is benzyl 6-[(N-propanoylanilino)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;N-phenyl-N-[[8-(2-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decan-6-yl]methyl]propanamide.
What is the SMILES notation for benzyl 6-[(N-propanoylanilino)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;N-phenyl-N-[[8-(2-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decan-6-yl]methyl]propanamide?
The canonical SMILES for benzyl 6-[(N-propanoylanilino)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;N-phenyl-N-[[8-(2-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decan-6-yl]methyl]propanamide is CCC(=O)N(CC1CN(C(=O)OCc2ccccc2)CCC12OCCO2)c1ccccc1.CCC(=O)N(CC1CN(CCc2ccccc2)CCC12OCCO2)c1ccccc1.
What is the InChIKey of benzyl 6-[(N-propanoylanilino)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;N-phenyl-N-[[8-(2-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decan-6-yl]methyl]propanamide?
The InChIKey is HZFFZJPYGDXNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5.C25H32N2O3/c1-2-23(28)27(22-11-7-4-8-12-22)18-21-17-26(14-13-25(21)31-15-16-32-25)24(29)30-19-20-9-5-3-6-10-20;1-2-24(28)27(23-11-7-4-8-12-23)20-22-19-26(15-13-21-9-5-3-6-10-21)16-14-25(22)29-17-18-30-25/h3-12,21H,2,13-19H2,1H3;3-12,22H,2,13-20H2,1H3.
What are the key properties of benzyl 6-[(N-propanoylanilino)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;N-phenyl-N-[[8-(2-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decan-6-yl]methyl]propanamide?
benzyl 6-[(N-propanoylanilino)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;N-phenyl-N-[[8-(2-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decan-6-yl]methyl]propanamide has a molecular weight of 847.07 g/mol, XLogP of 7.57, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(N-propanoylanilino)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;N-phenyl-N-[[8-(2-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decan-6-yl]methyl]propanamide is sourced from PubChem (CID 158631200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).