1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide

C23H28ClN3O2 — CID 54323207

IUPAC1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESCNC(=O)c1ccc2c(c1)CCOC2CCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H28ClN3O2/c1-25-23(28)18-2-7-21-17(16-18)9-15-29-22(21)8-10-26-11-13-27(14-12-26)20-5-3-19(24)4-6-20/h2-7,16,22H,8-15H2,1H3,(H,25,28)
InChIKeySTBWYCUQUGWQAY-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.53
Rot. Bonds5

About 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide

1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide (PubChem CID 54323207) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
PubChem CID54323207
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESCNC(=O)c1ccc2c(c1)CCOC2CCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H28ClN3O2/c1-25-23(28)18-2-7-21-17(16-18)9-15-29-22(21)8-10-26-11-13-27(14-12-26)20-5-3-19(24)4-6-20/h2-7,16,22H,8-15H2,1H3,(H,25,28)
InChIKeySTBWYCUQUGWQAY-UHFFFAOYSA-N
XLogP3.53
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide?
The IUPAC name of 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide (CID 54323207) is 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide.
What is the SMILES notation for 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide?
The canonical SMILES for 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide is CNC(=O)c1ccc2c(c1)CCOC2CCN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide?
The InChIKey is STBWYCUQUGWQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-25-23(28)18-2-7-21-17(16-18)9-15-29-22(21)8-10-26-11-13-27(14-12-26)20-5-3-19(24)4-6-20/h2-7,16,22H,8-15H2,1H3,(H,25,28).
What are the key properties of 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide?
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide has a molecular weight of 413.95 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide is sourced from PubChem (CID 54323207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).