3,4-dihydro-2H-chromen-6-yl 2-(4-methylpiperazin-1-yl)benzoate

C21H24N2O3 — CID 167777126

IUPAC3,4-dihydro-2H-chromen-6-yl 2-(4-methylpiperazin-1-yl)benzoate
SMILESCN1CCN(c2ccccc2C(=O)Oc2ccc3c(c2)CCCO3)CC1
InChIInChI=1S/C21H24N2O3/c1-22-10-12-23(13-11-22)19-7-3-2-6-18(19)21(24)26-17-8-9-20-16(15-17)5-4-14-25-20/h2-3,6-9,15H,4-5,10-14H2,1H3
InChIKeyMMLWGEPKBVYVNW-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.98
Rot. Bonds3

About 3,4-dihydro-2H-chromen-6-yl 2-(4-methylpiperazin-1-yl)benzoate

3,4-dihydro-2H-chromen-6-yl 2-(4-methylpiperazin-1-yl)benzoate (PubChem CID 167777126) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromen-6-yl 2-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Name3,4-dihydro-2H-chromen-6-yl 2-(4-methylpiperazin-1-yl)benzoate
PubChem CID167777126
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3,4-dihydro-2H-chromen-6-yl 2-(4-methylpiperazin-1-yl)benzoate
SMILESCN1CCN(c2ccccc2C(=O)Oc2ccc3c(c2)CCCO3)CC1
InChIInChI=1S/C21H24N2O3/c1-22-10-12-23(13-11-22)19-7-3-2-6-18(19)21(24)26-17-8-9-20-16(15-17)5-4-14-25-20/h2-3,6-9,15H,4-5,10-14H2,1H3
InChIKeyMMLWGEPKBVYVNW-UHFFFAOYSA-N
XLogP2.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-acetyl-4-oxo-1,4-dihydro-2H-3,1-benzoxazin-2-yl)-6-methoxyphenyl acetate
CID 667160
7-(4-o-Tolyl-piperazin-1-ylmethyl)-chromen-2-one
CID 10854185
3-(3,4-Dihydro-2H-quinoline-1-carbonyl)-6-methoxy-chromen-2-one
CID 651568
6-Ethoxy-2-methyl-3-{[methylbenzylamino]methyl}quinolin-4-ol
CID 696542
6-Ethoxy-2-methyl-3-[(4-methyl-1-piperazinyl)methyl]-4-quinolinol
CID 696565
6-Ethoxy-3-(4-ethyl-piperazin-1-ylmethyl)-2-methyl-quinolin-4-ol
CID 832288
6-methoxy-3-{[4-(2-methylphenyl)-1-piperazinyl]carbonyl}-2H-chromen-2-one
CID 1249115
(3E)-3-[(4-phenylpiperazin-1-yl)methylidene]chromene-2,4-dione
CID 1535017
4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-6-methoxy-2H-chromen-2-one
CID 6485171
4-Methyl-3-oxo-2,3,5,6-tetrahydro-1H-pyrido[1,2-a]quinoline-8-carboxylic acid 3-methoxycarbonyl-phenyl ester
CID 11303884
4-Methyl-3-oxo-2,3,5,6-tetrahydro-1H-pyrido[1,2-a]quinoline-8-carboxylic acid 4-methoxy-phenyl ester
CID 44391758
4-Methyl-3-oxo-2,3,5,6-tetrahydro-1H-pyrido[1,2-a]quinoline-8-carboxylic acid 4-ethoxy-phenyl ester
CID 44391764

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromen-6-yl 2-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of 3,4-dihydro-2H-chromen-6-yl 2-(4-methylpiperazin-1-yl)benzoate (CID 167777126) is 3,4-dihydro-2H-chromen-6-yl 2-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for 3,4-dihydro-2H-chromen-6-yl 2-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for 3,4-dihydro-2H-chromen-6-yl 2-(4-methylpiperazin-1-yl)benzoate is CN1CCN(c2ccccc2C(=O)Oc2ccc3c(c2)CCCO3)CC1.
What is the InChIKey of 3,4-dihydro-2H-chromen-6-yl 2-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is MMLWGEPKBVYVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-22-10-12-23(13-11-22)19-7-3-2-6-18(19)21(24)26-17-8-9-20-16(15-17)5-4-14-25-20/h2-3,6-9,15H,4-5,10-14H2,1H3.
What are the key properties of 3,4-dihydro-2H-chromen-6-yl 2-(4-methylpiperazin-1-yl)benzoate?
3,4-dihydro-2H-chromen-6-yl 2-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 352.43 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromen-6-yl 2-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 167777126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).