N-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C20H27N3O2 — CID 75393439

IUPACN-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCc1cc(C)c(C(=O)NC2CN(Cc3ccccc3)CCC2CO)[nH]1
InChIInChI=1S/C20H27N3O2/c1-14-10-15(2)21-19(14)20(25)22-18-12-23(9-8-17(18)13-24)11-16-6-4-3-5-7-16/h3-7,10,17-18,21,24H,8-9,11-13H2,1-2H3,(H,22,25)
InChIKeyIMVLVTQXVWYEIH-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.24
Rot. Bonds5

About N-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

N-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 75393439) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is N-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID75393439
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC NameN-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCc1cc(C)c(C(=O)NC2CN(Cc3ccccc3)CCC2CO)[nH]1
InChIInChI=1S/C20H27N3O2/c1-14-10-15(2)21-19(14)20(25)22-18-12-23(9-8-17(18)13-24)11-16-6-4-3-5-7-16/h3-7,10,17-18,21,24H,8-9,11-13H2,1-2H3,(H,22,25)
InChIKeyIMVLVTQXVWYEIH-UHFFFAOYSA-N
XLogP2.24
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Delanzomib
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[4-(2-Hydroxyethyl)piperidin-1-Yl](5-Methyl-1h-Indol-2-Yl)methanone
CID 59529932
2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1S)-1-phenylethyl]pyridine-2,4-dicarboxamide
CID 131997002
6-benzyl-N4-((1r,3r)-3-hydroxycyclobutyl)-N2-methylpyridine-2,4-dicarboxamide
CID 132167406
(1H-Indol-2-yl)-(3-methyl-piperazin-1-yl)-methanone
CID 10399535
(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(5-methyl-1H-pyrrol-2-yl)formamido]butanamide
CID 25093411
N,2-dimethyl-7-oxo-N-[1-[(1S)-1-phenylethyl]piperidin-4-yl]-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 128963618
4-Methyl-5-[2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-1H-pyrrole-2-carboxylic acid (2-hydroxy-ethyl)-amide
CID 11738453
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(1H-indol-2-yl)methanone
CID 25210766
[2-(2-hydroxyethyl)piperidin-1-yl]-(1H-indol-2-yl)methanone
CID 43421689
1H-indole-2-carboxylic acid [(1S)-benzyl-2-(4-hydroxy-piperidin-1-yl)-2-oxo-ethyl]-amide
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Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 75393439) is N-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is Cc1cc(C)c(C(=O)NC2CN(Cc3ccccc3)CCC2CO)[nH]1.
What is the InChIKey of N-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is IMVLVTQXVWYEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14-10-15(2)21-19(14)20(25)22-18-12-23(9-8-17(18)13-24)11-16-6-4-3-5-7-16/h3-7,10,17-18,21,24H,8-9,11-13H2,1-2H3,(H,22,25).
What are the key properties of N-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
N-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 75393439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).