3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]pyrrole-2-carboxamide

C24H36N3O+ — CID 7202274

IUPAC3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]pyrrole-2-carboxamide
SMILESCc1cccc(Cn2c(C)cc(C)c2C(=O)NCCC[NH+]2CCCC[C@@H]2C)c1
InChIInChI=1S/C24H35N3O/c1-18-9-7-11-22(15-18)17-27-21(4)16-19(2)23(27)24(28)25-12-8-14-26-13-6-5-10-20(26)3/h7,9,11,15-16,20H,5-6,8,10,12-14,17H2,1-4H3,(H,25,28)/p+1/t20-/m0/s1
InChIKeyYEBRHQFGTYLOAS-FQEVSTJZSA-O
MW382.57 g/mol
LogP3.04
Rot. Bonds7

About 3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]pyrrole-2-carboxamide

3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]pyrrole-2-carboxamide (PubChem CID 7202274) has the molecular formula C24H36N3O+ and a molecular weight of 382.57 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]pyrrole-2-carboxamide
PubChem CID7202274
Molecular FormulaC24H36N3O+
Molecular Weight382.57 g/mol
Exact Mass382.29
IUPAC Name3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]pyrrole-2-carboxamide
SMILESCc1cccc(Cn2c(C)cc(C)c2C(=O)NCCC[NH+]2CCCC[C@@H]2C)c1
InChIInChI=1S/C24H35N3O/c1-18-9-7-11-22(15-18)17-27-21(4)16-19(2)23(27)24(28)25-12-8-14-26-13-6-5-10-20(26)3/h7,9,11,15-16,20H,5-6,8,10,12-14,17H2,1-4H3,(H,25,28)/p+1/t20-/m0/s1
InChIKeyYEBRHQFGTYLOAS-FQEVSTJZSA-O
XLogP3.04
TPSA38.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrole-2-carboxamide
CID 5183141
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-(methylsulfonylmethyl)benzamide
CID 9473052
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 9472886
N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9472505
2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide
CID 4519108
3,5-dimethyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-4-carboxamide
CID 9473008
[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 7202269
4-chloro-N-[2-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide
CID 9472854
1-[(3-fluorophenyl)methyl]-3,5-dimethyl-N-pyrrolidin-1-ylpyrrole-2-carboxamide
CID 42810388
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide
CID 9473770
3,5-dimethyl-N-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
CID 46127402
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9472669

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]pyrrole-2-carboxamide?
The IUPAC name of 3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]pyrrole-2-carboxamide (CID 7202274) is 3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]pyrrole-2-carboxamide.
What is the SMILES notation for 3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]pyrrole-2-carboxamide?
The canonical SMILES for 3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]pyrrole-2-carboxamide is Cc1cccc(Cn2c(C)cc(C)c2C(=O)NCCC[NH+]2CCCC[C@@H]2C)c1.
What is the InChIKey of 3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]pyrrole-2-carboxamide?
The InChIKey is YEBRHQFGTYLOAS-FQEVSTJZSA-O. The full InChI is InChI=1S/C24H35N3O/c1-18-9-7-11-22(15-18)17-27-21(4)16-19(2)23(27)24(28)25-12-8-14-26-13-6-5-10-20(26)3/h7,9,11,15-16,20H,5-6,8,10,12-14,17H2,1-4H3,(H,25,28)/p+1/t20-/m0/s1.
What are the key properties of 3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]pyrrole-2-carboxamide?
3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]pyrrole-2-carboxamide has a molecular weight of 382.57 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]pyrrole-2-carboxamide is sourced from PubChem (CID 7202274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).