1-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid

C14H22N4O3 — CID 79324424

IUPAC1-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCN1CCN(C)C(CNC(=O)Cn2cccc2C(=O)O)C1
InChIInChI=1S/C14H22N4O3/c1-16-6-7-17(2)11(9-16)8-15-13(19)10-18-5-3-4-12(18)14(20)21/h3-5,11H,6-10H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyPCOGDAQTMFUXNJ-UHFFFAOYSA-N
MW294.35 g/mol
LogP-0.45
Rot. Bonds5

About 1-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79324424) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79324424
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name1-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCN1CCN(C)C(CNC(=O)Cn2cccc2C(=O)O)C1
InChIInChI=1S/C14H22N4O3/c1-16-6-7-17(2)11(9-16)8-15-13(19)10-18-5-3-4-12(18)14(20)21/h3-5,11H,6-10H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyPCOGDAQTMFUXNJ-UHFFFAOYSA-N
XLogP-0.45
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79324424) is 1-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid is CN1CCN(C)C(CNC(=O)Cn2cccc2C(=O)O)C1.
What is the InChIKey of 1-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is PCOGDAQTMFUXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-16-6-7-17(2)11(9-16)8-15-13(19)10-18-5-3-4-12(18)14(20)21/h3-5,11H,6-10H2,1-2H3,(H,15,19)(H,20,21).
What are the key properties of 1-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79324424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).