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

C22H25ClN2O3 — CID 131720189

IUPAC(4-benzylpiperazin-1-yl)-(5-methoxy-2H-chromen-3-yl)methanone;hydrochloride
SMILESCOc1cccc2c1C=C(C(=O)N1CCN(Cc3ccccc3)CC1)CO2.Cl
InChIInChI=1S/C22H24N2O3.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;/h2-9,14H,10-13,15-16H2,1H3;1H
InChIKeyDBPBNDDIVOFEPE-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.24
Rot. Bonds4

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

(4-benzylpiperazin-1-yl)-(5-methoxy-2H-chromen-3-yl)methanone;hydrochloride (PubChem CID 131720189) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(5-methoxy-2H-chromen-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(5-methoxy-2H-chromen-3-yl)methanone;hydrochloride
PubChem CID131720189
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name(4-benzylpiperazin-1-yl)-(5-methoxy-2H-chromen-3-yl)methanone;hydrochloride
SMILESCOc1cccc2c1C=C(C(=O)N1CCN(Cc3ccccc3)CC1)CO2.Cl
InChIInChI=1S/C22H24N2O3.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;/h2-9,14H,10-13,15-16H2,1H3;1H
InChIKeyDBPBNDDIVOFEPE-UHFFFAOYSA-N
XLogP3.24
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2H-chromen-3-yl)methanone
CID 26810605
(4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
CID 21472250
2H-chromen-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 39968046
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone
CID 136553249
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(8-ethoxy-2H-chromen-3-yl)methanone
CID 55712924
(4-benzylpiperazin-1-yl)-(3-ethyl-4-methoxyphenyl)methanone
CID 23766923
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid
CID 52994628
[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 1002548
(4-benzylpiperazin-1-yl)-(5-bromo-2-methoxyphenyl)methanone
CID 17174738
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890
(3,4-dimethoxyphenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1072244
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(5-methoxy-2H-chromen-3-yl)methanone;hydrochloride?
The IUPAC name of (4-benzylpiperazin-1-yl)-(5-methoxy-2H-chromen-3-yl)methanone;hydrochloride (CID 131720189) is (4-benzylpiperazin-1-yl)-(5-methoxy-2H-chromen-3-yl)methanone;hydrochloride.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(5-methoxy-2H-chromen-3-yl)methanone;hydrochloride?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(5-methoxy-2H-chromen-3-yl)methanone;hydrochloride is COc1cccc2c1C=C(C(=O)N1CCN(Cc3ccccc3)CC1)CO2.Cl.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(5-methoxy-2H-chromen-3-yl)methanone;hydrochloride?
The InChIKey is DBPBNDDIVOFEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3.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;/h2-9,14H,10-13,15-16H2,1H3;1H.
What are the key properties of (4-benzylpiperazin-1-yl)-(5-methoxy-2H-chromen-3-yl)methanone;hydrochloride?
(4-benzylpiperazin-1-yl)-(5-methoxy-2H-chromen-3-yl)methanone;hydrochloride has a molecular weight of 400.91 g/mol, XLogP of 3.24, 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-2H-chromen-3-yl)methanone;hydrochloride is sourced from PubChem (CID 131720189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).