2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid

C13H21N3O2 — CID 84748769

IUPAC2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid
SMILESCN1CCC(N(C)C(C(=O)O)c2ccc[nH]2)CC1
InChIInChI=1S/C13H21N3O2/c1-15-8-5-10(6-9-15)16(2)12(13(17)18)11-4-3-7-14-11/h3-4,7,10,12,14H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyYKRJBFLVRYUUFL-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.17
Rot. Bonds4

About 2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid

2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid (PubChem CID 84748769) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid.

Molecular Properties

Compound Name2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid
PubChem CID84748769
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid
SMILESCN1CCC(N(C)C(C(=O)O)c2ccc[nH]2)CC1
InChIInChI=1S/C13H21N3O2/c1-15-8-5-10(6-9-15)16(2)12(13(17)18)11-4-3-7-14-11/h3-4,7,10,12,14H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyYKRJBFLVRYUUFL-UHFFFAOYSA-N
XLogP1.17
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetic acid
CID 84747278
2-methyl-3-[methyl-(1-methylpiperidin-4-yl)amino]butanoic acid
CID 79406516
2-[cyclopropyl(methyl)amino]-2-(1-methylbenzimidazol-5-yl)acetic acid
CID 116857492
2-(4-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide
CID 84749327
N-(1-methylpiperidin-4-yl)-N-phenylacetamide
CID 527022
(E)-4-(dimethylamino)-4-(1H-pyrrol-2-yl)but-2-enoic acid
CID 116910754
2-(1H-imidazol-5-yl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide
CID 84749335
1-(4-chlorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]propan-1-one
CID 60678397
3-fluoro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid
CID 55101334
N-cyclopropyl-N-(1-methylpiperidin-4-yl)-2,2-diphenylacetamide
CID 4170750
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-phenylpropanoic acid
CID 63275293
2-(N-ethyl-3-methylanilino)-2-(1H-pyrrol-2-yl)acetic acid
CID 84748785

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid?
The IUPAC name of 2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid (CID 84748769) is 2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid.
What is the SMILES notation for 2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid?
The canonical SMILES for 2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid is CN1CCC(N(C)C(C(=O)O)c2ccc[nH]2)CC1.
What is the InChIKey of 2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid?
The InChIKey is YKRJBFLVRYUUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-15-8-5-10(6-9-15)16(2)12(13(17)18)11-4-3-7-14-11/h3-4,7,10,12,14H,5-6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid?
2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid has a molecular weight of 251.33 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(1-methylpiperidin-4-yl)amino]-2-(1H-pyrrol-2-yl)acetic acid is sourced from PubChem (CID 84748769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).