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

C23H29N3O3 — CID 67621193

IUPACN-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESCN(CCN1CCN(c2ccc(O)cc2)CC1)C(=O)c1ccc2c(c1)CCOC2
InChIInChI=1S/C23H29N3O3/c1-24(23(28)19-2-3-20-17-29-15-8-18(20)16-19)9-10-25-11-13-26(14-12-25)21-4-6-22(27)7-5-21/h2-7,16,27H,8-15,17H2,1H3
InChIKeyKLASFOXOSBPAMD-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.36
Rot. Bonds5

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

N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide (PubChem CID 67621193) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
PubChem CID67621193
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESCN(CCN1CCN(c2ccc(O)cc2)CC1)C(=O)c1ccc2c(c1)CCOC2
InChIInChI=1S/C23H29N3O3/c1-24(23(28)19-2-3-20-17-29-15-8-18(20)16-19)9-10-25-11-13-26(14-12-25)21-4-6-22(27)7-5-21/h2-7,16,27H,8-15,17H2,1H3
InChIKeyKLASFOXOSBPAMD-UHFFFAOYSA-N
XLogP2.36
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide?
The IUPAC name of N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide (CID 67621193) is N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide.
What is the SMILES notation for N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide?
The canonical SMILES for N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide is CN(CCN1CCN(c2ccc(O)cc2)CC1)C(=O)c1ccc2c(c1)CCOC2.
What is the InChIKey of N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide?
The InChIKey is KLASFOXOSBPAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-24(23(28)19-2-3-20-17-29-15-8-18(20)16-19)9-10-25-11-13-26(14-12-25)21-4-6-22(27)7-5-21/h2-7,16,27H,8-15,17H2,1H3.
What are the key properties of N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide?
N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide is sourced from PubChem (CID 67621193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).