N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

C27H36N2O — CID 45216913

IUPACN-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1cc(C)c(CN2CCC3(CC2)CC3C(=O)NCCCc2ccccc2)cc1C
InChIInChI=1S/C27H36N2O/c1-20-16-22(3)24(17-21(20)2)19-29-14-11-27(12-15-29)18-25(27)26(30)28-13-7-10-23-8-5-4-6-9-23/h4-6,8-9,16-17,25H,7,10-15,18-19H2,1-3H3,(H,28,30)
InChIKeyYXVPLWQVTZBCIL-UHFFFAOYSA-N
MW404.60 g/mol
LogP4.96
Rot. Bonds7

About N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 45216913) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID45216913
Molecular FormulaC27H36N2O
Molecular Weight404.60 g/mol
Exact Mass404.28
IUPAC NameN-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1cc(C)c(CN2CCC3(CC2)CC3C(=O)NCCCc2ccccc2)cc1C
InChIInChI=1S/C27H36N2O/c1-20-16-22(3)24(17-21(20)2)19-29-14-11-27(12-15-29)18-25(27)26(30)28-13-7-10-23-8-5-4-6-9-23/h4-6,8-9,16-17,25H,7,10-15,18-19H2,1-3H3,(H,28,30)
InChIKeyYXVPLWQVTZBCIL-UHFFFAOYSA-N
XLogP4.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-(2-phenylethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42382339
(2R)-N-(3-phenylpropyl)-6-[(1-phenylpyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42245962
6-[[4-(2-methylphenyl)phenyl]methyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45199739
(2S)-6-(2,5-dimethylpyrazole-3-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42318265
(2R)-6-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 26351280
N-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126464637
N-(3-pyridin-4-ylpropyl)-6-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126465408
6-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45176348
6-[(3-hydroxyphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 56852963
6-[(2-hydroxy-3-methoxyphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45170225
(2S)-6-[5-(methoxymethyl)furan-2-carbonyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42382729
(2R)-6-[(4-ethylphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 26275088

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 45216913) is N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is Cc1cc(C)c(CN2CCC3(CC2)CC3C(=O)NCCCc2ccccc2)cc1C.
What is the InChIKey of N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is YXVPLWQVTZBCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O/c1-20-16-22(3)24(17-21(20)2)19-29-14-11-27(12-15-29)18-25(27)26(30)28-13-7-10-23-8-5-4-6-9-23/h4-6,8-9,16-17,25H,7,10-15,18-19H2,1-3H3,(H,28,30).
What are the key properties of N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 404.60 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 45216913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).