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

C22H35N5O — CID 25264122

IUPAC4-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide
SMILESCc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)N1CCN(C)CC1
InChIInChI=1S/C22H35N5O/c1-17-15-19(26-10-8-20(16-26)27-9-4-5-18(27)2)6-7-21(17)23-22(28)25-13-11-24(3)12-14-25/h6-7,15,18,20H,4-5,8-14,16H2,1-3H3,(H,23,28)
InChIKeyPHOGKWBKNQASCX-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.84
Rot. Bonds3

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

4-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide (PubChem CID 25264122) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is 4-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide
PubChem CID25264122
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name4-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide
SMILESCc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)N1CCN(C)CC1
InChIInChI=1S/C22H35N5O/c1-17-15-19(26-10-8-20(16-26)27-9-4-5-18(27)2)6-7-21(17)23-22(28)25-13-11-24(3)12-14-25/h6-7,15,18,20H,4-5,8-14,16H2,1-3H3,(H,23,28)
InChIKeyPHOGKWBKNQASCX-UHFFFAOYSA-N
XLogP2.84
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.84
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-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide (CID 25264122) is 4-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide is Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)N1CCN(C)CC1.
What is the InChIKey of 4-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide?
The InChIKey is PHOGKWBKNQASCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-17-15-19(26-10-8-20(16-26)27-9-4-5-18(27)2)6-7-21(17)23-22(28)25-13-11-24(3)12-14-25/h6-7,15,18,20H,4-5,8-14,16H2,1-3H3,(H,23,28).
What are the key properties of 4-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide?
4-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide has a molecular weight of 385.56 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 25264122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).