4-acetyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide

C22H33N5O2 — CID 25264262

IUPAC4-acetyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)Nc2ccc(N3CCC(N4CCCC4C)C3)cc2)CC1
InChIInChI=1S/C22H33N5O2/c1-17-4-3-10-27(17)21-9-11-26(16-21)20-7-5-19(6-8-20)23-22(29)25-14-12-24(13-15-25)18(2)28/h5-8,17,21H,3-4,9-16H2,1-2H3,(H,23,29)
InChIKeyBCCVUKGKQRRJOM-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.45
Rot. Bonds3

About 4-acetyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide

4-acetyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide (PubChem CID 25264262) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 4-acetyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide
PubChem CID25264262
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name4-acetyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)Nc2ccc(N3CCC(N4CCCC4C)C3)cc2)CC1
InChIInChI=1S/C22H33N5O2/c1-17-4-3-10-27(17)21-9-11-26(16-21)20-7-5-19(6-8-20)23-22(29)25-14-12-24(13-15-25)18(2)28/h5-8,17,21H,3-4,9-16H2,1-2H3,(H,23,29)
InChIKeyBCCVUKGKQRRJOM-UHFFFAOYSA-N
XLogP2.45
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-acetyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide (CID 25264262) is 4-acetyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide is CC(=O)N1CCN(C(=O)Nc2ccc(N3CCC(N4CCCC4C)C3)cc2)CC1.
What is the InChIKey of 4-acetyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide?
The InChIKey is BCCVUKGKQRRJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-17-4-3-10-27(17)21-9-11-26(16-21)20-7-5-19(6-8-20)23-22(29)25-14-12-24(13-15-25)18(2)28/h5-8,17,21H,3-4,9-16H2,1-2H3,(H,23,29).
What are the key properties of 4-acetyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide?
4-acetyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 25264262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).