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

C25H31N3O3 — CID 67621639

IUPACN-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESCC(=O)c1ccc(N2CCN(CCN(C)C(=O)c3ccc4c(c3)CCOC4)CC2)cc1
InChIInChI=1S/C25H31N3O3/c1-19(29)20-5-7-24(8-6-20)28-14-12-27(13-15-28)11-10-26(2)25(30)22-3-4-23-18-31-16-9-21(23)17-22/h3-8,17H,9-16,18H2,1-2H3
InChIKeyGEQWCTTXRIZYME-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.86
Rot. Bonds6

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

N-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide (PubChem CID 67621639) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
PubChem CID67621639
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESCC(=O)c1ccc(N2CCN(CCN(C)C(=O)c3ccc4c(c3)CCOC4)CC2)cc1
InChIInChI=1S/C25H31N3O3/c1-19(29)20-5-7-24(8-6-20)28-14-12-27(13-15-28)11-10-26(2)25(30)22-3-4-23-18-31-16-9-21(23)17-22/h3-8,17H,9-16,18H2,1-2H3
InChIKeyGEQWCTTXRIZYME-UHFFFAOYSA-N
XLogP2.86
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
CID 67621193
N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
CID 67621245
3-acetamido-N-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 110752365
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
3-iodo-N-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 163865741
4-(4-hydroxypiperidin-1-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 111430881
3-bromo-N-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 110753209
1-(3,6,9,12,15,18-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-trien-22-yl)ethanone
CID 23276908
N-[2-[4-[4-(propylcarbamoyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isochromene-6-carboxamide
CID 67621444
1-(3,4-dihydro-1H-isochromen-6-yl)pyrrolidine
CID 11171704
N-methyl-N-(2-piperidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 110752384
1-(3,4-dihydro-1H-isochromen-6-yl)piperidine
CID 175887953

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide?
The IUPAC name of N-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide (CID 67621639) is N-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide.
What is the SMILES notation for N-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide?
The canonical SMILES for N-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide is CC(=O)c1ccc(N2CCN(CCN(C)C(=O)c3ccc4c(c3)CCOC4)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide?
The InChIKey is GEQWCTTXRIZYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-19(29)20-5-7-24(8-6-20)28-14-12-27(13-15-28)11-10-26(2)25(30)22-3-4-23-18-31-16-9-21(23)17-22/h3-8,17H,9-16,18H2,1-2H3.
What are the key properties of N-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide?
N-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide is sourced from PubChem (CID 67621639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).