4-amino-5-chloro-2-methoxy-N-methyl-N-piperidin-4-ylbenzamide;7-methylbicyclo[2.2.1]hepta-1,3,5-triene

C22H28ClN3O2 — CID 20513285

IUPAC4-amino-5-chloro-2-methoxy-N-methyl-N-piperidin-4-ylbenzamide;7-methylbicyclo[2.2.1]hepta-1,3,5-triene
SMILESCC1C2=CC=C1C=C2.COc1cc(N)c(Cl)cc1C(=O)N(C)C1CCNCC1
InChIInChI=1S/C14H20ClN3O2.C8H8/c1-18(9-3-5-17-6-4-9)14(19)10-7-11(15)12(16)8-13(10)20-2;1-6-7-2-3-8(6)5-4-7/h7-9,17H,3-6,16H2,1-2H3;2-6H,1H3
InChIKeyIQBLVYDNMFFAFE-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.81
Rot. Bonds3

About 4-amino-5-chloro-2-methoxy-N-methyl-N-piperidin-4-ylbenzamide;7-methylbicyclo[2.2.1]hepta-1,3,5-triene

4-amino-5-chloro-2-methoxy-N-methyl-N-piperidin-4-ylbenzamide;7-methylbicyclo[2.2.1]hepta-1,3,5-triene (PubChem CID 20513285) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-methyl-N-piperidin-4-ylbenzamide;7-methylbicyclo[2.2.1]hepta-1,3,5-triene.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-methyl-N-piperidin-4-ylbenzamide;7-methylbicyclo[2.2.1]hepta-1,3,5-triene
PubChem CID20513285
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name4-amino-5-chloro-2-methoxy-N-methyl-N-piperidin-4-ylbenzamide;7-methylbicyclo[2.2.1]hepta-1,3,5-triene
SMILESCC1C2=CC=C1C=C2.COc1cc(N)c(Cl)cc1C(=O)N(C)C1CCNCC1
InChIInChI=1S/C14H20ClN3O2.C8H8/c1-18(9-3-5-17-6-4-9)14(19)10-7-11(15)12(16)8-13(10)20-2;1-6-7-2-3-8(6)5-4-7/h7-9,17H,3-6,16H2,1-2H3;2-6H,1H3
InChIKeyIQBLVYDNMFFAFE-UHFFFAOYSA-N
XLogP3.81
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-methyl-N-piperidin-4-ylbenzamide;7-methylbicyclo[2.2.1]hepta-1,3,5-triene?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-methyl-N-piperidin-4-ylbenzamide;7-methylbicyclo[2.2.1]hepta-1,3,5-triene (CID 20513285) is 4-amino-5-chloro-2-methoxy-N-methyl-N-piperidin-4-ylbenzamide;7-methylbicyclo[2.2.1]hepta-1,3,5-triene.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-methyl-N-piperidin-4-ylbenzamide;7-methylbicyclo[2.2.1]hepta-1,3,5-triene?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-methyl-N-piperidin-4-ylbenzamide;7-methylbicyclo[2.2.1]hepta-1,3,5-triene is CC1C2=CC=C1C=C2.COc1cc(N)c(Cl)cc1C(=O)N(C)C1CCNCC1.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-methyl-N-piperidin-4-ylbenzamide;7-methylbicyclo[2.2.1]hepta-1,3,5-triene?
The InChIKey is IQBLVYDNMFFAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2.C8H8/c1-18(9-3-5-17-6-4-9)14(19)10-7-11(15)12(16)8-13(10)20-2;1-6-7-2-3-8(6)5-4-7/h7-9,17H,3-6,16H2,1-2H3;2-6H,1H3.
What are the key properties of 4-amino-5-chloro-2-methoxy-N-methyl-N-piperidin-4-ylbenzamide;7-methylbicyclo[2.2.1]hepta-1,3,5-triene?
4-amino-5-chloro-2-methoxy-N-methyl-N-piperidin-4-ylbenzamide;7-methylbicyclo[2.2.1]hepta-1,3,5-triene has a molecular weight of 401.94 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-methyl-N-piperidin-4-ylbenzamide;7-methylbicyclo[2.2.1]hepta-1,3,5-triene is sourced from PubChem (CID 20513285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).