[4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone

C18H22ClN3O3 — CID 77084550

IUPAC[4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCOc1cc(Cl)cc(CN2CCN(C(=O)c3ccc[nH]3)CC2)c1OC
InChIInChI=1S/C18H22ClN3O3/c1-24-16-11-14(19)10-13(17(16)25-2)12-21-6-8-22(9-7-21)18(23)15-4-3-5-20-15/h3-5,10-11,20H,6-9,12H2,1-2H3
InChIKeyFVFYAQOJESZZGM-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.64
Rot. Bonds5

About [4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone

[4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 77084550) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is [4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID77084550
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name[4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCOc1cc(Cl)cc(CN2CCN(C(=O)c3ccc[nH]3)CC2)c1OC
InChIInChI=1S/C18H22ClN3O3/c1-24-16-11-14(19)10-13(17(16)25-2)12-21-6-8-22(9-7-21)18(23)15-4-3-5-20-15/h3-5,10-11,20H,6-9,12H2,1-2H3
InChIKeyFVFYAQOJESZZGM-UHFFFAOYSA-N
XLogP2.64
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51212932
(4-ethylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 110690985
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116488
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116501
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476310
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
[4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110815091
(4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816899
2-[4-chloro-2-methoxy-6-(pyrrolidin-1-ylmethyl)phenoxy]propanoic acid
CID 77089818
(5-chloro-2-hydroxyphenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31606232
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]methanone
CID 112841278
(2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816641

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 77084550) is [4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is COc1cc(Cl)cc(CN2CCN(C(=O)c3ccc[nH]3)CC2)c1OC.
What is the InChIKey of [4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is FVFYAQOJESZZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-24-16-11-14(19)10-13(17(16)25-2)12-21-6-8-22(9-7-21)18(23)15-4-3-5-20-15/h3-5,10-11,20H,6-9,12H2,1-2H3.
What are the key properties of [4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
[4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 363.85 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 77084550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).