2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate

C22H32ClN3O6 — CID 139814241

IUPAC2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate
SMILESCOCCOC(=O)CCCN1CCC(NC(=O)c2cc(Cl)c(NC(C)=O)cc2OC)CC1
InChIInChI=1S/C22H32ClN3O6/c1-15(27)24-19-14-20(31-3)17(13-18(19)23)22(29)25-16-6-9-26(10-7-16)8-4-5-21(28)32-12-11-30-2/h13-14,16H,4-12H2,1-3H3,(H,24,27)(H,25,29)
InChIKeyGWDAWMIEHICREZ-UHFFFAOYSA-N
MW469.97 g/mol
LogP2.47
Rot. Bonds11

About 2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate

2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate (PubChem CID 139814241) has the molecular formula C22H32ClN3O6 and a molecular weight of 469.97 g/mol. Its IUPAC name is 2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate
PubChem CID139814241
Molecular FormulaC22H32ClN3O6
Molecular Weight469.97 g/mol
Exact Mass469.20
IUPAC Name2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate
SMILESCOCCOC(=O)CCCN1CCC(NC(=O)c2cc(Cl)c(NC(C)=O)cc2OC)CC1
InChIInChI=1S/C22H32ClN3O6/c1-15(27)24-19-14-20(31-3)17(13-18(19)23)22(29)25-16-6-9-26(10-7-16)8-4-5-21(28)32-12-11-30-2/h13-14,16H,4-12H2,1-3H3,(H,24,27)(H,25,29)
InChIKeyGWDAWMIEHICREZ-UHFFFAOYSA-N
XLogP2.47
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 18981833
3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid
CID 142628573
4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 15096838
4-amino-5-chloro-N-[1-[[1-[3-(dimethylamino)propyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
CID 139786710
4-amino-5-chloro-N-[1-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
CID 139786696
methyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate
CID 142628583
4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
CID 10623982
ethyl 4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]butanoate
CID 18981931
N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxy-4-[(2-piperidin-1-ylacetyl)amino]benzamide
CID 3044764
4-acetamido-5-chloro-N-(3-ethoxypropyl)-2-methoxybenzamide
CID 4006974
5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-4-(methylamino)benzamide
CID 70607258

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate?
The IUPAC name of 2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate (CID 139814241) is 2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate.
What is the SMILES notation for 2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate?
The canonical SMILES for 2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate is COCCOC(=O)CCCN1CCC(NC(=O)c2cc(Cl)c(NC(C)=O)cc2OC)CC1.
What is the InChIKey of 2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate?
The InChIKey is GWDAWMIEHICREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O6/c1-15(27)24-19-14-20(31-3)17(13-18(19)23)22(29)25-16-6-9-26(10-7-16)8-4-5-21(28)32-12-11-30-2/h13-14,16H,4-12H2,1-3H3,(H,24,27)(H,25,29).
What are the key properties of 2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate?
2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate has a molecular weight of 469.97 g/mol, XLogP of 2.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate is sourced from PubChem (CID 139814241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).