2-(4-chlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]propanamide

C26H33ClN4O3 — CID 89149008

IUPAC2-(4-chlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]propanamide
SMILESC=C(NCCOC)c1ccc(N2C3CCC2CC(NC(=O)C(C)Oc2ccc(Cl)cc2)C3)nc1
InChIInChI=1S/C26H33ClN4O3/c1-17(28-12-13-33-3)19-4-11-25(29-16-19)31-22-7-8-23(31)15-21(14-22)30-26(32)18(2)34-24-9-5-20(27)6-10-24/h4-6,9-11,16,18,21-23,28H,1,7-8,12-15H2,2-3H3,(H,30,32)
InChIKeyOOBAYXMVVWAWHH-UHFFFAOYSA-N
MW485.03 g/mol
LogP4.03
Rot. Bonds10

About 2-(4-chlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]propanamide

2-(4-chlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]propanamide (PubChem CID 89149008) has the molecular formula C26H33ClN4O3 and a molecular weight of 485.03 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]propanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]propanamide
PubChem CID89149008
Molecular FormulaC26H33ClN4O3
Molecular Weight485.03 g/mol
Exact Mass484.22
IUPAC Name2-(4-chlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]propanamide
SMILESC=C(NCCOC)c1ccc(N2C3CCC2CC(NC(=O)C(C)Oc2ccc(Cl)cc2)C3)nc1
InChIInChI=1S/C26H33ClN4O3/c1-17(28-12-13-33-3)19-4-11-25(29-16-19)31-22-7-8-23(31)15-21(14-22)30-26(32)18(2)34-24-9-5-20(27)6-10-24/h4-6,9-11,16,18,21-23,28H,1,7-8,12-15H2,2-3H3,(H,30,32)
InChIKeyOOBAYXMVVWAWHH-UHFFFAOYSA-N
XLogP4.03
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide
CID 89148971
N-[(4-chlorophenyl)methyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
CID 67404042
4-[2-(4-chlorophenoxy)propanoylamino]-N-(2-methoxyethyl)benzamide
CID 17218257
2-(4-chlorophenoxy)-N-[1-(3-methoxypropanoyl)piperidin-4-yl]propanamide
CID 108553182
6-[(1S,5R)-3-[[2-(3-chloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-propan-2-ylpyridine-3-carboxamide
CID 66910534
[(1S,5R)-8-[5-(2-chloroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
CID 87387260
6-[3-[[3-[4-chloro-2-(trifluoromethyl)phenoxy]-2,2-dimethylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 59293178
6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-carboxamide
CID 67275794
6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 67403403
6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(3-propoxypropyl)pyridine-3-carboxamide
CID 67402803
2-(4-chlorophenoxy)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 24504184
6-[(1S,5R)-3-[[2-[4-chloro-2-(2-hydroxypropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide
CID 87201053

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]propanamide (CID 89149008) is 2-(4-chlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]propanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]propanamide is C=C(NCCOC)c1ccc(N2C3CCC2CC(NC(=O)C(C)Oc2ccc(Cl)cc2)C3)nc1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
The InChIKey is OOBAYXMVVWAWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O3/c1-17(28-12-13-33-3)19-4-11-25(29-16-19)31-22-7-8-23(31)15-21(14-22)30-26(32)18(2)34-24-9-5-20(27)6-10-24/h4-6,9-11,16,18,21-23,28H,1,7-8,12-15H2,2-3H3,(H,30,32).
What are the key properties of 2-(4-chlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
2-(4-chlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]propanamide has a molecular weight of 485.03 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]propanamide is sourced from PubChem (CID 89149008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).