(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]acetate

C20H24ClN3O7 — CID 139814269

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]acetate
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC(=O)OCc2oc(=O)oc2C)CC1
InChIInChI=1S/C20H24ClN3O7/c1-11-17(31-20(27)30-11)10-29-18(25)9-24-5-3-12(4-6-24)23-19(26)13-7-14(21)15(22)8-16(13)28-2/h7-8,12H,3-6,9-10,22H2,1-2H3,(H,23,26)
InChIKeyUEKZUFNZDFRFMF-UHFFFAOYSA-N
MW453.88 g/mol
LogP1.72
Rot. Bonds7

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]acetate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]acetate (PubChem CID 139814269) has the molecular formula C20H24ClN3O7 and a molecular weight of 453.88 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]acetate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]acetate
PubChem CID139814269
Molecular FormulaC20H24ClN3O7
Molecular Weight453.88 g/mol
Exact Mass453.13
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]acetate
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC(=O)OCc2oc(=O)oc2C)CC1
InChIInChI=1S/C20H24ClN3O7/c1-11-17(31-20(27)30-11)10-29-18(25)9-24-5-3-12(4-6-24)23-19(26)13-7-14(21)15(22)8-16(13)28-2/h7-8,12H,3-6,9-10,22H2,1-2H3,(H,23,26)
InChIKeyUEKZUFNZDFRFMF-UHFFFAOYSA-N
XLogP1.72
TPSA137.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride
CID 18981915
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride
CID 70607387
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoic acid
CID 22080716
methyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate
CID 142628583
4-amino-N-(1-benzhydrylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;hydrochloride
CID 3044767
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
4-amino-5-chloro-N-[1-[[1-(dimethylcarbamothioyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
CID 10205298
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998
4-amino-5-chloro-2-methoxy-N-[1-[[1-(oxolane-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide
CID 23434014

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]acetate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]acetate (CID 139814269) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]acetate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]acetate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]acetate is COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC(=O)OCc2oc(=O)oc2C)CC1.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]acetate?
The InChIKey is UEKZUFNZDFRFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O7/c1-11-17(31-20(27)30-11)10-29-18(25)9-24-5-3-12(4-6-24)23-19(26)13-7-14(21)15(22)8-16(13)28-2/h7-8,12H,3-6,9-10,22H2,1-2H3,(H,23,26).
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]acetate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]acetate has a molecular weight of 453.88 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]acetate is sourced from PubChem (CID 139814269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).