N-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

C24H29ClN2O4 — CID 45181094

IUPACN-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCOc1cccc(CN2CCC3(CC2)CC3C(=O)Nc2ccc(OC)c(Cl)c2)c1O
InChIInChI=1S/C24H29ClN2O4/c1-3-31-21-6-4-5-16(22(21)28)15-27-11-9-24(10-12-27)14-18(24)23(29)26-17-7-8-20(30-2)19(25)13-17/h4-8,13,18,28H,3,9-12,14-15H2,1-2H3,(H,26,29)
InChIKeyYMWMUQVIJPUZQN-UHFFFAOYSA-N
MW444.96 g/mol
LogP4.69
Rot. Bonds7

About N-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

N-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 45181094) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID45181094
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC NameN-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCOc1cccc(CN2CCC3(CC2)CC3C(=O)Nc2ccc(OC)c(Cl)c2)c1O
InChIInChI=1S/C24H29ClN2O4/c1-3-31-21-6-4-5-16(22(21)28)15-27-11-9-24(10-12-27)14-18(24)23(29)26-17-7-8-20(30-2)19(25)13-17/h4-8,13,18,28H,3,9-12,14-15H2,1-2H3,(H,26,29)
InChIKeyYMWMUQVIJPUZQN-UHFFFAOYSA-N
XLogP4.69
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-6-(quinolin-5-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45166342
6-[(4-acetamidophenyl)methyl]-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45202277
N-(3-chloro-4-methoxyphenyl)-6-[[3-(2-hydroxyethoxy)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126463182
N-(3-chloro-4-methoxyphenyl)-6-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126463914
(2S)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42167921
(2R)-N-(3-chloro-4-methoxyphenyl)-6-(3-methylbutyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 26349243
N-(3-chloro-4-methoxyphenyl)-6-(quinolin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45165561
(2S)-6-(1,3-benzothiazol-2-ylmethyl)-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42399151
6-[(2-hydroxy-3-methoxyphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45170225
N-(3,5-dimethylphenyl)-6-[(4-hydroxy-2-methoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126463598
(2S)-6-[(4-ethoxyphenyl)methyl]-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42213377
(2R)-N-(3-chloro-4-methoxyphenyl)-6-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42248164

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 45181094) is N-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is CCOc1cccc(CN2CCC3(CC2)CC3C(=O)Nc2ccc(OC)c(Cl)c2)c1O.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is YMWMUQVIJPUZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-3-31-21-6-4-5-16(22(21)28)15-27-11-9-24(10-12-27)14-18(24)23(29)26-17-7-8-20(30-2)19(25)13-17/h4-8,13,18,28H,3,9-12,14-15H2,1-2H3,(H,26,29).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
N-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 444.96 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 45181094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).