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

C21H33N5O — CID 25264121

IUPAC4-methyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide
SMILESCC1CCCN1C1CCN(c2ccc(NC(=O)N3CCN(C)CC3)cc2)C1
InChIInChI=1S/C21H33N5O/c1-17-4-3-10-26(17)20-9-11-25(16-20)19-7-5-18(6-8-19)22-21(27)24-14-12-23(2)13-15-24/h5-8,17,20H,3-4,9-16H2,1-2H3,(H,22,27)
InChIKeyWGDBSIUKEGGNAD-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.53
Rot. Bonds3

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

4-methyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide (PubChem CID 25264121) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 4-methyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide
PubChem CID25264121
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name4-methyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide
SMILESCC1CCCN1C1CCN(c2ccc(NC(=O)N3CCN(C)CC3)cc2)C1
InChIInChI=1S/C21H33N5O/c1-17-4-3-10-26(17)20-9-11-25(16-20)19-7-5-18(6-8-19)22-21(27)24-14-12-23(2)13-15-24/h5-8,17,20H,3-4,9-16H2,1-2H3,(H,22,27)
InChIKeyWGDBSIUKEGGNAD-UHFFFAOYSA-N
XLogP2.53
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.53
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-methyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-methyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide (CID 25264121) is 4-methyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-methyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide is CC1CCCN1C1CCN(c2ccc(NC(=O)N3CCN(C)CC3)cc2)C1.
What is the InChIKey of 4-methyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide?
The InChIKey is WGDBSIUKEGGNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-17-4-3-10-26(17)20-9-11-25(16-20)19-7-5-18(6-8-19)22-21(27)24-14-12-23(2)13-15-24/h5-8,17,20H,3-4,9-16H2,1-2H3,(H,22,27).
What are the key properties of 4-methyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide?
4-methyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 25264121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).