1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one;hydrochloride

C22H28ClN3O5 — CID 18990352

IUPAC1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one;hydrochloride
SMILESCl.O=C(CCCCc1cc(O)c(O)c([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O5.ClH/c26-20-15-18(14-19(22(20)28)25(29)30)8-4-5-9-21(27)24-12-10-23(11-13-24)16-17-6-2-1-3-7-17;/h1-3,6-7,14-15,26,28H,4-5,8-13,16H2;1H
InChIKeyVNTWJPNLLBXHIY-UHFFFAOYSA-N
MW449.94 g/mol
LogP3.48
Rot. Bonds8

About 1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one;hydrochloride

1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one;hydrochloride (PubChem CID 18990352) has the molecular formula C22H28ClN3O5 and a molecular weight of 449.94 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one;hydrochloride
PubChem CID18990352
Molecular FormulaC22H28ClN3O5
Molecular Weight449.94 g/mol
Exact Mass449.17
IUPAC Name1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one;hydrochloride
SMILESCl.O=C(CCCCc1cc(O)c(O)c([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O5.ClH/c26-20-15-18(14-19(22(20)28)25(29)30)8-4-5-9-21(27)24-12-10-23(11-13-24)16-17-6-2-1-3-7-17;/h1-3,6-7,14-15,26,28H,4-5,8-13,16H2;1H
InChIKeyVNTWJPNLLBXHIY-UHFFFAOYSA-N
XLogP3.48
TPSA107.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one
CID 56666107
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CID 99247163
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
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1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
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CID 27799061
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
1-(4-benzylpiperazin-1-yl)-5-methylhexan-1-one
CID 143244837
1-(4-benzylpiperazin-1-yl)-3-(2,6-dichlorophenyl)propan-1-one
CID 100600205
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
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CID 31946879

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one;hydrochloride?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one;hydrochloride (CID 18990352) is 1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one;hydrochloride.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one;hydrochloride?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one;hydrochloride is Cl.O=C(CCCCc1cc(O)c(O)c([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one;hydrochloride?
The InChIKey is VNTWJPNLLBXHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5.ClH/c26-20-15-18(14-19(22(20)28)25(29)30)8-4-5-9-21(27)24-12-10-23(11-13-24)16-17-6-2-1-3-7-17;/h1-3,6-7,14-15,26,28H,4-5,8-13,16H2;1H.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one;hydrochloride?
1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one;hydrochloride has a molecular weight of 449.94 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one;hydrochloride is sourced from PubChem (CID 18990352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).