2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid

C21H23N3O4 — CID 122055521

IUPAC2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C(=O)N2CCN(C(=O)CCCc3ccccc3)CC2)c1
InChIInChI=1S/C21H23N3O4/c25-19(8-4-7-16-5-2-1-3-6-16)23-11-13-24(14-12-23)20(26)18-15-17(21(27)28)9-10-22-18/h1-3,5-6,9-10,15H,4,7-8,11-14H2,(H,27,28)
InChIKeyVUNALNWGTCKJER-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.09
Rot. Bonds6

About 2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid

2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid (PubChem CID 122055521) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid
PubChem CID122055521
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C(=O)N2CCN(C(=O)CCCc3ccccc3)CC2)c1
InChIInChI=1S/C21H23N3O4/c25-19(8-4-7-16-5-2-1-3-6-16)23-11-13-24(14-12-23)20(26)18-15-17(21(27)28)9-10-22-18/h1-3,5-6,9-10,15H,4,7-8,11-14H2,(H,27,28)
InChIKeyVUNALNWGTCKJER-UHFFFAOYSA-N
XLogP2.09
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-phenylpropyl)-2-(pyrrolidine-1-carbonyl)pyridine-4-carboxamide
CID 109080564
2-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide
CID 109089026
2-[3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055855
1-[4-(3-methylbenzoyl)piperazin-1-yl]-5-phenylpentan-1-one
CID 110311046
N-benzyl-2-(pyrrolidine-1-carbonyl)pyridine-4-carboxamide
CID 109080517
2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid
CID 122055218
4-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109089068
4-(4-formylpiperazine-1-carbonyl)-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109084664
N-benzyl-N-methyl-2-(pyrrolidine-1-carbonyl)pyridine-4-carboxamide
CID 109080522
4-(4-ethylpiperazine-1-carbonyl)-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109084444
2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055264
2-(4-benzylpiperazine-1-carbonyl)-N-propylpyridine-4-carboxamide
CID 109077665

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid (CID 122055521) is 2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(C(=O)N2CCN(C(=O)CCCc3ccccc3)CC2)c1.
What is the InChIKey of 2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid?
The InChIKey is VUNALNWGTCKJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-19(8-4-7-16-5-2-1-3-6-16)23-11-13-24(14-12-23)20(26)18-15-17(21(27)28)9-10-22-18/h1-3,5-6,9-10,15H,4,7-8,11-14H2,(H,27,28).
What are the key properties of 2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid?
2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122055521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).