(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C24H27N3O4 — CID 45493878

IUPAC(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(OC)c(OC)cc3-n3cccc3)CC2)cc1
InChIInChI=1S/C24H27N3O4/c1-29-19-8-6-18(7-9-19)25-12-14-27(15-13-25)24(28)20-16-22(30-2)23(31-3)17-21(20)26-10-4-5-11-26/h4-11,16-17H,12-15H2,1-3H3
InChIKeyXMVLDLJJLIRWNV-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.47
Rot. Bonds6

About (4,5-dimethoxy-2-pyrrol-1-ylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 45493878) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (4,5-dimethoxy-2-pyrrol-1-ylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID45493878
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(OC)c(OC)cc3-n3cccc3)CC2)cc1
InChIInChI=1S/C24H27N3O4/c1-29-19-8-6-18(7-9-19)25-12-14-27(15-13-25)24(28)20-16-22(30-2)23(31-3)17-21(20)26-10-4-5-11-26/h4-11,16-17H,12-15H2,1-3H3
InChIKeyXMVLDLJJLIRWNV-UHFFFAOYSA-N
XLogP3.47
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
(2-methoxy-5-methylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51211149
(2,6-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113077374
(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55413833
[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 47005182
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 2948850
3-(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 174284864
(2,4-dimethoxyphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228487
(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9159021
2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-pyridin-4-one
CID 110856456
[2-bromo-5-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51701517
[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6458420

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-pyrrol-1-ylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (4,5-dimethoxy-2-pyrrol-1-ylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 45493878) is (4,5-dimethoxy-2-pyrrol-1-ylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4,5-dimethoxy-2-pyrrol-1-ylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4,5-dimethoxy-2-pyrrol-1-ylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3cc(OC)c(OC)cc3-n3cccc3)CC2)cc1.
What is the InChIKey of (4,5-dimethoxy-2-pyrrol-1-ylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is XMVLDLJJLIRWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-29-19-8-6-18(7-9-19)25-12-14-27(15-13-25)24(28)20-16-22(30-2)23(31-3)17-21(20)26-10-4-5-11-26/h4-11,16-17H,12-15H2,1-3H3.
What are the key properties of (4,5-dimethoxy-2-pyrrol-1-ylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 421.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-pyrrol-1-ylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 45493878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).