1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propan-1-one

C24H33N3O2 — CID 46631671

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)N(C)Cc2ccccc2N2CCCCC2)c1C
InChIInChI=1S/C24H33N3O2/c1-16-22(19(4)28)17(2)25-23(16)24(29)18(3)26(5)15-20-11-7-8-12-21(20)27-13-9-6-10-14-27/h7-8,11-12,18,25H,6,9-10,13-15H2,1-5H3
InChIKeyDOYSZTZEGJXSGM-UHFFFAOYSA-N
MW395.55 g/mol
LogP4.53
Rot. Bonds7

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propan-1-one

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propan-1-one (PubChem CID 46631671) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propan-1-one
PubChem CID46631671
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)N(C)Cc2ccccc2N2CCCCC2)c1C
InChIInChI=1S/C24H33N3O2/c1-16-22(19(4)28)17(2)25-23(16)24(29)18(3)26(5)15-20-11-7-8-12-21(20)27-13-9-6-10-14-27/h7-8,11-12,18,25H,6,9-10,13-15H2,1-5H3
InChIKeyDOYSZTZEGJXSGM-UHFFFAOYSA-N
XLogP4.53
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one
CID 8924899
methyl 2,4-dimethyl-5-[(2S)-2-[methyl-[(2-methylphenyl)methyl]amino]propanoyl]-1H-pyrrole-3-carboxylate
CID 8516723
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one
CID 8754963
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(thiophen-3-ylmethyl)amino]propan-1-one
CID 8925984
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-piperidin-1-ylpropan-1-one
CID 17398141
(2R)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-N-(4-nitrophenyl)propanamide
CID 40795616
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-1-one
CID 55571473
methyl 5-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46801626
(2R)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-N-(4-piperidin-1-ylphenyl)propanamide
CID 41118821
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)amino]propan-1-one
CID 138012900
4-[[[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 33394641
1-hydroxy-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 110907044

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propan-1-one?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propan-1-one (CID 46631671) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propan-1-one.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propan-1-one?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)C(C)N(C)Cc2ccccc2N2CCCCC2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propan-1-one?
The InChIKey is DOYSZTZEGJXSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-16-22(19(4)28)17(2)25-23(16)24(29)18(3)26(5)15-20-11-7-8-12-21(20)27-13-9-6-10-14-27/h7-8,11-12,18,25H,6,9-10,13-15H2,1-5H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propan-1-one?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propan-1-one has a molecular weight of 395.55 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propan-1-one is sourced from PubChem (CID 46631671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).