(2R)-8-(4-butylpiperazin-1-yl)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid

C19H28N2O4 — CID 124635880

IUPAC(2R)-8-(4-butylpiperazin-1-yl)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCCCCN1CCN(c2cc(OC)cc3c2O[C@@H](C(=O)O)CC3)CC1
InChIInChI=1S/C19H28N2O4/c1-3-4-7-20-8-10-21(11-9-20)16-13-15(24-2)12-14-5-6-17(19(22)23)25-18(14)16/h12-13,17H,3-11H2,1-2H3,(H,22,23)/t17-/m1/s1
InChIKeyHGNDXJMMZKUJRG-QGZVFWFLSA-N
MW348.44 g/mol
LogP2.40
Rot. Bonds6

About (2R)-8-(4-butylpiperazin-1-yl)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid

(2R)-8-(4-butylpiperazin-1-yl)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 124635880) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (2R)-8-(4-butylpiperazin-1-yl)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-8-(4-butylpiperazin-1-yl)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID124635880
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(2R)-8-(4-butylpiperazin-1-yl)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCCCCN1CCN(c2cc(OC)cc3c2O[C@@H](C(=O)O)CC3)CC1
InChIInChI=1S/C19H28N2O4/c1-3-4-7-20-8-10-21(11-9-20)16-13-15(24-2)12-14-5-6-17(19(22)23)25-18(14)16/h12-13,17H,3-11H2,1-2H3,(H,22,23)/t17-/m1/s1
InChIKeyHGNDXJMMZKUJRG-QGZVFWFLSA-N
XLogP2.40
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-8-(4-butylpiperazin-1-yl)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of (2R)-8-(4-butylpiperazin-1-yl)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 124635880) is (2R)-8-(4-butylpiperazin-1-yl)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for (2R)-8-(4-butylpiperazin-1-yl)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for (2R)-8-(4-butylpiperazin-1-yl)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid is CCCCN1CCN(c2cc(OC)cc3c2O[C@@H](C(=O)O)CC3)CC1.
What is the InChIKey of (2R)-8-(4-butylpiperazin-1-yl)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is HGNDXJMMZKUJRG-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-3-4-7-20-8-10-21(11-9-20)16-13-15(24-2)12-14-5-6-17(19(22)23)25-18(14)16/h12-13,17H,3-11H2,1-2H3,(H,22,23)/t17-/m1/s1.
What are the key properties of (2R)-8-(4-butylpiperazin-1-yl)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid?
(2R)-8-(4-butylpiperazin-1-yl)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-8-(4-butylpiperazin-1-yl)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 124635880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).