ethyl 4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-9-azabicyclo[3.3.1]nonan-9-yl]butanoate

C23H34ClN3O4 — CID 18981868

IUPACethyl 4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-9-azabicyclo[3.3.1]nonan-9-yl]butanoate
SMILESCCOC(=O)CCCN1C2CCCC1CC(CNC(=O)c1cc(Cl)c(N)cc1OC)C2
InChIInChI=1S/C23H34ClN3O4/c1-3-31-22(28)8-5-9-27-16-6-4-7-17(27)11-15(10-16)14-26-23(29)18-12-19(24)20(25)13-21(18)30-2/h12-13,15-17H,3-11,14,25H2,1-2H3,(H,26,29)
InChIKeyMUWZWUUETQFFJS-UHFFFAOYSA-N
MW452.00 g/mol
LogP3.64
Rot. Bonds9

About ethyl 4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-9-azabicyclo[3.3.1]nonan-9-yl]butanoate

ethyl 4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-9-azabicyclo[3.3.1]nonan-9-yl]butanoate (PubChem CID 18981868) has the molecular formula C23H34ClN3O4 and a molecular weight of 452.00 g/mol. Its IUPAC name is ethyl 4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-9-azabicyclo[3.3.1]nonan-9-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-9-azabicyclo[3.3.1]nonan-9-yl]butanoate
PubChem CID18981868
Molecular FormulaC23H34ClN3O4
Molecular Weight452.00 g/mol
Exact Mass451.22
IUPAC Nameethyl 4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-9-azabicyclo[3.3.1]nonan-9-yl]butanoate
SMILESCCOC(=O)CCCN1C2CCCC1CC(CNC(=O)c1cc(Cl)c(N)cc1OC)C2
InChIInChI=1S/C23H34ClN3O4/c1-3-31-22(28)8-5-9-27-16-6-4-7-17(27)11-15(10-16)14-26-23(29)18-12-19(24)20(25)13-21(18)30-2/h12-13,15-17H,3-11,14,25H2,1-2H3,(H,26,29)
InChIKeyMUWZWUUETQFFJS-UHFFFAOYSA-N
XLogP3.64
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-9-azabicyclo[3.3.1]nonan-9-yl]butanoate with MolForge

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Related Compounds

4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride
CID 67750450
4-amino-5-chloro-2-methoxy-N-[(3-methylcyclohexyl)methyl]benzamide;hydrochloride
CID 119750288
4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]butanoic acid
CID 18981916
(E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate
CID 18981888
ethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoate
CID 18981931
CID 59280146
CID 59280146
4-amino-5-chloro-N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-2-methoxybenzamide
CID 44522222
4-amino-5-chloro-N-[[1-[6-(diethylamino)hexyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54117469
4-amino-5-chloro-N-[[1-[5-[cyclohexyl(ethyl)amino]pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54288772
4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
CID 119892106
4-amino-5-chloro-N-[[1-[5-(cyclohexylmethoxy)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide;hydrochloride
CID 70076286
4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 67367923

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-9-azabicyclo[3.3.1]nonan-9-yl]butanoate?
The IUPAC name of ethyl 4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-9-azabicyclo[3.3.1]nonan-9-yl]butanoate (CID 18981868) is ethyl 4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-9-azabicyclo[3.3.1]nonan-9-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-9-azabicyclo[3.3.1]nonan-9-yl]butanoate?
The canonical SMILES for ethyl 4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-9-azabicyclo[3.3.1]nonan-9-yl]butanoate is CCOC(=O)CCCN1C2CCCC1CC(CNC(=O)c1cc(Cl)c(N)cc1OC)C2.
What is the InChIKey of ethyl 4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-9-azabicyclo[3.3.1]nonan-9-yl]butanoate?
The InChIKey is MUWZWUUETQFFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN3O4/c1-3-31-22(28)8-5-9-27-16-6-4-7-17(27)11-15(10-16)14-26-23(29)18-12-19(24)20(25)13-21(18)30-2/h12-13,15-17H,3-11,14,25H2,1-2H3,(H,26,29).
What are the key properties of ethyl 4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-9-azabicyclo[3.3.1]nonan-9-yl]butanoate?
ethyl 4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-9-azabicyclo[3.3.1]nonan-9-yl]butanoate has a molecular weight of 452.00 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-9-azabicyclo[3.3.1]nonan-9-yl]butanoate is sourced from PubChem (CID 18981868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).