4-[4-((111C)methylamino)phenyl]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one

C20H29N3O2 — CID 15227879

IUPAC4-[4-((111C)methylamino)phenyl]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
SMILES[11CH3]Nc1ccc(CCCC(=O)N2CCC[C@H]2C(=O)N2CCCC2)cc1
InChIInChI=1S/C20H29N3O2/c1-21-17-11-9-16(10-12-17)6-4-8-19(24)23-15-5-7-18(23)20(25)22-13-2-3-14-22/h9-12,18,21H,2-8,13-15H2,1H3/t18-/m0/s1/i1-1
InChIKeyVPEGDNXHMCYFIU-JSAIGSKTSA-N
MW342.47 g/mol
LogP2.66
Rot. Bonds6

About 4-[4-((111C)methylamino)phenyl]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one

4-[4-((111C)methylamino)phenyl]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 15227879) has the molecular formula C20H29N3O2 and a molecular weight of 342.47 g/mol. Its IUPAC name is 4-[4-((111C)methylamino)phenyl]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[4-((111C)methylamino)phenyl]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
PubChem CID15227879
Molecular FormulaC20H29N3O2
Molecular Weight342.47 g/mol
Exact Mass342.24
IUPAC Name4-[4-((111C)methylamino)phenyl]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
SMILES[11CH3]Nc1ccc(CCCC(=O)N2CCC[C@H]2C(=O)N2CCCC2)cc1
InChIInChI=1S/C20H29N3O2/c1-21-17-11-9-16(10-12-17)6-4-8-19(24)23-15-5-7-18(23)20(25)22-13-2-3-14-22/h9-12,18,21H,2-8,13-15H2,1H3/t18-/m0/s1/i1-1
InChIKeyVPEGDNXHMCYFIU-JSAIGSKTSA-N
XLogP2.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-((111C)methylamino)phenyl]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-[4-((111C)methylamino)phenyl]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one (CID 15227879) is 4-[4-((111C)methylamino)phenyl]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[4-((111C)methylamino)phenyl]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-[4-((111C)methylamino)phenyl]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one is [11CH3]Nc1ccc(CCCC(=O)N2CCC[C@H]2C(=O)N2CCCC2)cc1.
What is the InChIKey of 4-[4-((111C)methylamino)phenyl]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is VPEGDNXHMCYFIU-JSAIGSKTSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-21-17-11-9-16(10-12-17)6-4-8-19(24)23-15-5-7-18(23)20(25)22-13-2-3-14-22/h9-12,18,21H,2-8,13-15H2,1H3/t18-/m0/s1/i1-1.
What are the key properties of 4-[4-((111C)methylamino)phenyl]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
4-[4-((111C)methylamino)phenyl]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 342.47 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-((111C)methylamino)phenyl]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 15227879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).