4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone

C21H26N2O7 — CID 158397827

IUPAC4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(C)CC2)ccc1O.COc1cc(C(=O)O)ccc1O
InChIInChI=1S/C13H18N2O3.C8H8O4/c1-14-5-7-15(8-6-14)13(17)10-3-4-11(16)12(9-10)18-2;1-12-7-4-5(8(10)11)2-3-6(7)9/h3-4,9,16H,5-8H2,1-2H3;2-4,9H,1H3,(H,10,11)
InChIKeyGXSQGJUWMNALRP-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.89
Rot. Bonds4

About 4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone

4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 158397827) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone
PubChem CID158397827
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(C)CC2)ccc1O.COc1cc(C(=O)O)ccc1O
InChIInChI=1S/C13H18N2O3.C8H8O4/c1-14-5-7-15(8-6-14)13(17)10-3-4-11(16)12(9-10)18-2;1-12-7-4-5(8(10)11)2-3-6(7)9/h3-4,9,16H,5-8H2,1-2H3;2-4,9H,1H3,(H,10,11)
InChIKeyGXSQGJUWMNALRP-UHFFFAOYSA-N
XLogP1.89
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
1-(4-hydroxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 110465982
(4-methoxy-3-propan-2-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 58015998
benzoic acid;4-hydroxy-3-methoxybenzoic acid
CID 159798679
[4-(4-tert-butylcyclohexyl)piperazin-1-yl]-(4-hydroxy-3-methoxyphenyl)methanone
CID 162670595
4-hydroxy-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 110463703
N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 95178992
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103956223
4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
CID 142705499
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79673450
[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 108533494

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of 4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone (CID 158397827) is 4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for 4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for 4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone is COc1cc(C(=O)N2CCN(C)CC2)ccc1O.COc1cc(C(=O)O)ccc1O.
What is the InChIKey of 4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GXSQGJUWMNALRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.C8H8O4/c1-14-5-7-15(8-6-14)13(17)10-3-4-11(16)12(9-10)18-2;1-12-7-4-5(8(10)11)2-3-6(7)9/h3-4,9,16H,5-8H2,1-2H3;2-4,9H,1H3,(H,10,11).
What are the key properties of 4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone?
4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 418.45 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 158397827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).