4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propyl]piperidin-4-yl]benzamide

C21H30ClN5O5 — CID 15078544

IUPAC4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propyl]piperidin-4-yl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCC2(C)NC(=O)NC2=O)C[C@@H]1OC
InChIInChI=1S/C21H30ClN5O5/c1-21(19(29)25-20(30)26-21)6-4-7-27-8-5-15(17(11-27)32-3)24-18(28)12-9-13(22)14(23)10-16(12)31-2/h9-10,15,17H,4-8,11,23H2,1-3H3,(H,24,28)(H2,25,26,29,30)/t15-,17+,21?/m1/s1
InChIKeyOCMBTZDUXOJKGS-XZFDIXFUSA-N
MW467.95 g/mol
LogP1.13
Rot. Bonds8

About 4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propyl]piperidin-4-yl]benzamide

4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propyl]piperidin-4-yl]benzamide (PubChem CID 15078544) has the molecular formula C21H30ClN5O5 and a molecular weight of 467.95 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propyl]piperidin-4-yl]benzamide
PubChem CID15078544
Molecular FormulaC21H30ClN5O5
Molecular Weight467.95 g/mol
Exact Mass467.19
IUPAC Name4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propyl]piperidin-4-yl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCC2(C)NC(=O)NC2=O)C[C@@H]1OC
InChIInChI=1S/C21H30ClN5O5/c1-21(19(29)25-20(30)26-21)6-4-7-27-8-5-15(17(11-27)32-3)24-18(28)12-9-13(22)14(23)10-16(12)31-2/h9-10,15,17H,4-8,11,23H2,1-3H3,(H,24,28)(H2,25,26,29,30)/t15-,17+,21?/m1/s1
InChIKeyOCMBTZDUXOJKGS-XZFDIXFUSA-N
XLogP1.13
TPSA135.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propyl]piperidin-4-yl]benzamide (CID 15078544) is 4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propyl]piperidin-4-yl]benzamide is COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCC2(C)NC(=O)NC2=O)C[C@@H]1OC.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propyl]piperidin-4-yl]benzamide?
The InChIKey is OCMBTZDUXOJKGS-XZFDIXFUSA-N. The full InChI is InChI=1S/C21H30ClN5O5/c1-21(19(29)25-20(30)26-21)6-4-7-27-8-5-15(17(11-27)32-3)24-18(28)12-9-13(22)14(23)10-16(12)31-2/h9-10,15,17H,4-8,11,23H2,1-3H3,(H,24,28)(H2,25,26,29,30)/t15-,17+,21?/m1/s1.
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propyl]piperidin-4-yl]benzamide?
4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propyl]piperidin-4-yl]benzamide has a molecular weight of 467.95 g/mol, XLogP of 1.13, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 15078544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).