2-amino-5-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-3-fluorobenzonitrile

C20H21FN4O3 — CID 11625164

IUPAC2-amino-5-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-3-fluorobenzonitrile
SMILESCOc1cc(OC)cc(N2CCN(C(=O)c3cc(F)c(N)c(C#N)c3)CC2)c1
InChIInChI=1S/C20H21FN4O3/c1-27-16-9-15(10-17(11-16)28-2)24-3-5-25(6-4-24)20(26)13-7-14(12-22)19(23)18(21)8-13/h7-11H,3-6,23H2,1-2H3
InChIKeyXNGAMAATUFCHCG-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.26
Rot. Bonds4

About 2-amino-5-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-3-fluorobenzonitrile

2-amino-5-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-3-fluorobenzonitrile (PubChem CID 11625164) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-amino-5-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-amino-5-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-3-fluorobenzonitrile
PubChem CID11625164
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name2-amino-5-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-3-fluorobenzonitrile
SMILESCOc1cc(OC)cc(N2CCN(C(=O)c3cc(F)c(N)c(C#N)c3)CC2)c1
InChIInChI=1S/C20H21FN4O3/c1-27-16-9-15(10-17(11-16)28-2)24-3-5-25(6-4-24)20(26)13-7-14(12-22)19(23)18(21)8-13/h7-11H,3-6,23H2,1-2H3
InChIKeyXNGAMAATUFCHCG-UHFFFAOYSA-N
XLogP2.26
TPSA91.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-(3,5-dichlorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 113080341
[4-(2,4-difluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 113079869
[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 110357981
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 34010287
[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 17335532
4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile
CID 133455928
2-fluoro-6-[4-(3-methoxybenzoyl)piperazin-1-yl]benzonitrile
CID 36724822
2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 133297719
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 7292437
[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 52612498
(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2671292
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 2880547

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
The IUPAC name of 2-amino-5-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-3-fluorobenzonitrile (CID 11625164) is 2-amino-5-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-3-fluorobenzonitrile.
What is the SMILES notation for 2-amino-5-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
The canonical SMILES for 2-amino-5-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-3-fluorobenzonitrile is COc1cc(OC)cc(N2CCN(C(=O)c3cc(F)c(N)c(C#N)c3)CC2)c1.
What is the InChIKey of 2-amino-5-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
The InChIKey is XNGAMAATUFCHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-27-16-9-15(10-17(11-16)28-2)24-3-5-25(6-4-24)20(26)13-7-14(12-22)19(23)18(21)8-13/h7-11H,3-6,23H2,1-2H3.
What are the key properties of 2-amino-5-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
2-amino-5-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-3-fluorobenzonitrile has a molecular weight of 384.41 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-3-fluorobenzonitrile is sourced from PubChem (CID 11625164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).