9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

C21H33N3O3 — CID 155220578

IUPAC9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
SMILESCCOc1ccc(N2CC3CCC(C)(C)C2CN(C(=O)NCCO)C3)cc1
InChIInChI=1S/C21H33N3O3/c1-4-27-18-7-5-17(6-8-18)24-14-16-9-10-21(2,3)19(24)15-23(13-16)20(26)22-11-12-25/h5-8,16,19,25H,4,9-15H2,1-3H3,(H,22,26)
InChIKeyVYGLCMNZAJAQHQ-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.71
Rot. Bonds5

About 9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide (PubChem CID 155220578) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide.

Molecular Properties

Compound Name9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
PubChem CID155220578
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
SMILESCCOc1ccc(N2CC3CCC(C)(C)C2CN(C(=O)NCCO)C3)cc1
InChIInChI=1S/C21H33N3O3/c1-4-27-18-7-5-17(6-8-18)24-14-16-9-10-21(2,3)19(24)15-23(13-16)20(26)22-11-12-25/h5-8,16,19,25H,4,9-15H2,1-3H3,(H,22,26)
InChIKeyVYGLCMNZAJAQHQ-UHFFFAOYSA-N
XLogP2.71
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide with MolForge

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Related Compounds

(5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 158919810
N-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 162699541
(1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 155220547
(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 155220791
(1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 142556060
1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile
CID 148634843
(5S)-9-[4-[3-(2-aminoethylsulfonyl)propoxy]phenyl]-N-(2-hydroxyethyl)-7,7-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
CID 166949070
(1S,5S)-6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid
CID 138543776
[4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride
CID 159489901
1-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-hydroxyethyl)urea
CID 43969976
N-[(4-ethoxyphenoxy)methyl]-3,5-dimethylpiperidine-1-carboxamide
CID 108890746
(1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonane
CID 155220705

Frequently Asked Questions

What is the IUPAC name of 9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide?
The IUPAC name of 9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide (CID 155220578) is 9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide.
What is the SMILES notation for 9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide?
The canonical SMILES for 9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide is CCOc1ccc(N2CC3CCC(C)(C)C2CN(C(=O)NCCO)C3)cc1.
What is the InChIKey of 9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide?
The InChIKey is VYGLCMNZAJAQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-4-27-18-7-5-17(6-8-18)24-14-16-9-10-21(2,3)19(24)15-23(13-16)20(26)22-11-12-25/h5-8,16,19,25H,4,9-15H2,1-3H3,(H,22,26).
What are the key properties of 9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide?
9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide has a molecular weight of 375.51 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide is sourced from PubChem (CID 155220578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).