(4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride

C22H27ClN2O3 — CID 21472250

IUPAC(4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
SMILESCOc1cccc2c1CC(C(=O)N1CCN(Cc3ccccc3)CC1)CO2.Cl
InChIInChI=1S/C22H26N2O3.ClH/c1-26-20-8-5-9-21-19(20)14-18(16-27-21)22(25)24-12-10-23(11-13-24)15-17-6-3-2-4-7-17;/h2-9,18H,10-16H2,1H3;1H
InChIKeyBMFFCTZKNJDCKQ-UHFFFAOYSA-N
MW402.92 g/mol
LogP3.01
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride

(4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride (PubChem CID 21472250) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
PubChem CID21472250
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name(4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
SMILESCOc1cccc2c1CC(C(=O)N1CCN(Cc3ccccc3)CC1)CO2.Cl
InChIInChI=1S/C22H26N2O3.ClH/c1-26-20-8-5-9-21-19(20)14-18(16-27-21)22(25)24-12-10-23(11-13-24)15-17-6-3-2-4-7-17;/h2-9,18H,10-16H2,1H3;1H
InChIKeyBMFFCTZKNJDCKQ-UHFFFAOYSA-N
XLogP3.01
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 154885137
(4-benzylpiperazin-1-yl)-(5-methoxy-2H-chromen-3-yl)methanone;hydrochloride
CID 131720189
(4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 1096570
(3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine
CID 173306528
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
(4-benzylpiperazin-1-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanone;hydrochloride
CID 10316388
1-(4-benzylpiperazin-1-yl)-2-(2,3,4-trimethoxyphenyl)ethanone
CID 9071450
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 43920566
cyclopentyl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398973
(4-benzylpiperazin-1-yl)-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9071498
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 55416208

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride?
The IUPAC name of (4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride (CID 21472250) is (4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride is COc1cccc2c1CC(C(=O)N1CCN(Cc3ccccc3)CC1)CO2.Cl.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride?
The InChIKey is BMFFCTZKNJDCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3.ClH/c1-26-20-8-5-9-21-19(20)14-18(16-27-21)22(25)24-12-10-23(11-13-24)15-17-6-3-2-4-7-17;/h2-9,18H,10-16H2,1H3;1H.
What are the key properties of (4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride?
(4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride has a molecular weight of 402.92 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride is sourced from PubChem (CID 21472250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).