2-methoxy-1-[4-[(4-methylphenyl)methyl-(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone

C24H38N4O3 — CID 23741902

IUPAC2-methoxy-1-[4-[(4-methylphenyl)methyl-(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCOCC(=O)N1CC(N(Cc2ccc(C)cc2)CC(C)C)CC1C(=O)N1CCNCC1
InChIInChI=1S/C24H38N4O3/c1-18(2)14-27(15-20-7-5-19(3)6-8-20)21-13-22(28(16-21)23(29)17-31-4)24(30)26-11-9-25-10-12-26/h5-8,18,21-22,25H,9-17H2,1-4H3
InChIKeyVSAVHEFGIMXCFN-UHFFFAOYSA-N
MW430.59 g/mol
LogP1.50
Rot. Bonds8

About 2-methoxy-1-[4-[(4-methylphenyl)methyl-(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone

2-methoxy-1-[4-[(4-methylphenyl)methyl-(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone (PubChem CID 23741902) has the molecular formula C24H38N4O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-methoxy-1-[4-[(4-methylphenyl)methyl-(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-[(4-methylphenyl)methyl-(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
PubChem CID23741902
Molecular FormulaC24H38N4O3
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC Name2-methoxy-1-[4-[(4-methylphenyl)methyl-(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCOCC(=O)N1CC(N(Cc2ccc(C)cc2)CC(C)C)CC1C(=O)N1CCNCC1
InChIInChI=1S/C24H38N4O3/c1-18(2)14-27(15-20-7-5-19(3)6-8-20)21-13-22(28(16-21)23(29)17-31-4)24(30)26-11-9-25-10-12-26/h5-8,18,21-22,25H,9-17H2,1-4H3
InChIKeyVSAVHEFGIMXCFN-UHFFFAOYSA-N
XLogP1.50
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-[(4-methylphenyl)methyl-(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-[(4-methylphenyl)methyl-(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone (CID 23741902) is 2-methoxy-1-[4-[(4-methylphenyl)methyl-(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-[(4-methylphenyl)methyl-(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-[(4-methylphenyl)methyl-(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone is COCC(=O)N1CC(N(Cc2ccc(C)cc2)CC(C)C)CC1C(=O)N1CCNCC1.
What is the InChIKey of 2-methoxy-1-[4-[(4-methylphenyl)methyl-(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The InChIKey is VSAVHEFGIMXCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3/c1-18(2)14-27(15-20-7-5-19(3)6-8-20)21-13-22(28(16-21)23(29)17-31-4)24(30)26-11-9-25-10-12-26/h5-8,18,21-22,25H,9-17H2,1-4H3.
What are the key properties of 2-methoxy-1-[4-[(4-methylphenyl)methyl-(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone?
2-methoxy-1-[4-[(4-methylphenyl)methyl-(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone has a molecular weight of 430.59 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-[(4-methylphenyl)methyl-(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 23741902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).