N-[[8-[3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide

C27H35N3O2 — CID 75099032

IUPACN-[[8-[3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
SMILESCN(C)c1ccc(C=CCN2CCC3(CCC(CNC(=O)c4ccccc4)O3)CC2)cc1
InChIInChI=1S/C27H35N3O2/c1-29(2)24-12-10-22(11-13-24)7-6-18-30-19-16-27(17-20-30)15-14-25(32-27)21-28-26(31)23-8-4-3-5-9-23/h3-13,25H,14-21H2,1-2H3,(H,28,31)
InChIKeyVISLHQDOIJQNOT-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.21
Rot. Bonds7

About N-[[8-[3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide

N-[[8-[3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide (PubChem CID 75099032) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[[8-[3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[8-[3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
PubChem CID75099032
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC NameN-[[8-[3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
SMILESCN(C)c1ccc(C=CCN2CCC3(CCC(CNC(=O)c4ccccc4)O3)CC2)cc1
InChIInChI=1S/C27H35N3O2/c1-29(2)24-12-10-22(11-13-24)7-6-18-30-19-16-27(17-20-30)15-14-25(32-27)21-28-26(31)23-8-4-3-5-9-23/h3-13,25H,14-21H2,1-2H3,(H,28,31)
InChIKeyVISLHQDOIJQNOT-UHFFFAOYSA-N
XLogP4.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

N-[[(2S)-8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
CID 42440769
N-[[8-[[4-(dimethylamino)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyridine-2-carboxamide
CID 45238728
N-[[(2R)-8-[(E)-3-phenylprop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzenesulfonamide
CID 42211197
N-[[3-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperazin-1-yl]phenyl]methyl]benzamide
CID 23108860
N-[[8-[(2-methoxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
CID 45166399
4-fluoro-N-[[(2R)-8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
CID 26344101
N-[[(2R)-8-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
CID 42434300
N-[[(5R,7R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide
CID 97476193
2-(dimethylamino)-N-[[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
CID 56852446
N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 42379776
N-[[8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxamide
CID 118755620
N-[[8-(2-chloro-3-phenylprop-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxamide
CID 74610367

Frequently Asked Questions

What is the IUPAC name of N-[[8-[3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide?
The IUPAC name of N-[[8-[3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide (CID 75099032) is N-[[8-[3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[8-[3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide?
The canonical SMILES for N-[[8-[3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide is CN(C)c1ccc(C=CCN2CCC3(CCC(CNC(=O)c4ccccc4)O3)CC2)cc1.
What is the InChIKey of N-[[8-[3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide?
The InChIKey is VISLHQDOIJQNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-29(2)24-12-10-22(11-13-24)7-6-18-30-19-16-27(17-20-30)15-14-25(32-27)21-28-26(31)23-8-4-3-5-9-23/h3-13,25H,14-21H2,1-2H3,(H,28,31).
What are the key properties of N-[[8-[3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide?
N-[[8-[3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide has a molecular weight of 433.60 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-[3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide is sourced from PubChem (CID 75099032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).