N-[(1-benzyl-4,5-dimethyl-2-pyrrol-1-ylpyrrol-3-yl)methyl]propanamide

C21H25N3O — CID 1484953

IUPACN-[(1-benzyl-4,5-dimethyl-2-pyrrol-1-ylpyrrol-3-yl)methyl]propanamide
SMILESCCC(=O)NCc1c(C)c(C)n(Cc2ccccc2)c1-n1cccc1
InChIInChI=1S/C21H25N3O/c1-4-20(25)22-14-19-16(2)17(3)24(15-18-10-6-5-7-11-18)21(19)23-12-8-9-13-23/h5-13H,4,14-15H2,1-3H3,(H,22,25)
InChIKeyJNLKUIBRIOLPQT-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.97
Rot. Bonds6

About N-[(1-benzyl-4,5-dimethyl-2-pyrrol-1-ylpyrrol-3-yl)methyl]propanamide

N-[(1-benzyl-4,5-dimethyl-2-pyrrol-1-ylpyrrol-3-yl)methyl]propanamide (PubChem CID 1484953) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is N-[(1-benzyl-4,5-dimethyl-2-pyrrol-1-ylpyrrol-3-yl)methyl]propanamide.

Molecular Properties

Compound NameN-[(1-benzyl-4,5-dimethyl-2-pyrrol-1-ylpyrrol-3-yl)methyl]propanamide
PubChem CID1484953
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC NameN-[(1-benzyl-4,5-dimethyl-2-pyrrol-1-ylpyrrol-3-yl)methyl]propanamide
SMILESCCC(=O)NCc1c(C)c(C)n(Cc2ccccc2)c1-n1cccc1
InChIInChI=1S/C21H25N3O/c1-4-20(25)22-14-19-16(2)17(3)24(15-18-10-6-5-7-11-18)21(19)23-12-8-9-13-23/h5-13H,4,14-15H2,1-3H3,(H,22,25)
InChIKeyJNLKUIBRIOLPQT-UHFFFAOYSA-N
XLogP3.97
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-4,5-dimethyl-2-pyrrol-1-ylpyrrol-3-yl)methyl]propanamide?
The IUPAC name of N-[(1-benzyl-4,5-dimethyl-2-pyrrol-1-ylpyrrol-3-yl)methyl]propanamide (CID 1484953) is N-[(1-benzyl-4,5-dimethyl-2-pyrrol-1-ylpyrrol-3-yl)methyl]propanamide.
What is the SMILES notation for N-[(1-benzyl-4,5-dimethyl-2-pyrrol-1-ylpyrrol-3-yl)methyl]propanamide?
The canonical SMILES for N-[(1-benzyl-4,5-dimethyl-2-pyrrol-1-ylpyrrol-3-yl)methyl]propanamide is CCC(=O)NCc1c(C)c(C)n(Cc2ccccc2)c1-n1cccc1.
What is the InChIKey of N-[(1-benzyl-4,5-dimethyl-2-pyrrol-1-ylpyrrol-3-yl)methyl]propanamide?
The InChIKey is JNLKUIBRIOLPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-4-20(25)22-14-19-16(2)17(3)24(15-18-10-6-5-7-11-18)21(19)23-12-8-9-13-23/h5-13H,4,14-15H2,1-3H3,(H,22,25).
What are the key properties of N-[(1-benzyl-4,5-dimethyl-2-pyrrol-1-ylpyrrol-3-yl)methyl]propanamide?
N-[(1-benzyl-4,5-dimethyl-2-pyrrol-1-ylpyrrol-3-yl)methyl]propanamide has a molecular weight of 335.45 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-4,5-dimethyl-2-pyrrol-1-ylpyrrol-3-yl)methyl]propanamide is sourced from PubChem (CID 1484953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).