[3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone

C21H29N3O — CID 119594525

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCC(C(C)N)C2)c(C)n1Cc1ccccc1
InChIInChI=1S/C21H29N3O/c1-15-12-20(17(3)24(15)13-18-8-5-4-6-9-18)21(25)23-11-7-10-19(14-23)16(2)22/h4-6,8-9,12,16,19H,7,10-11,13-14,22H2,1-3H3
InChIKeyYERBNKWKJXOQLZ-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.35
Rot. Bonds4

About [3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone

[3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone (PubChem CID 119594525) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone
PubChem CID119594525
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCC(C(C)N)C2)c(C)n1Cc1ccccc1
InChIInChI=1S/C21H29N3O/c1-15-12-20(17(3)24(15)13-18-8-5-4-6-9-18)21(25)23-11-7-10-19(14-23)16(2)22/h4-6,8-9,12,16,19H,7,10-11,13-14,22H2,1-3H3
InChIKeyYERBNKWKJXOQLZ-UHFFFAOYSA-N
XLogP3.35
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminopiperidin-1-yl)-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone
CID 119379195
(1-benzyl-2,5-dimethylpyrrol-3-yl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124575161
(1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110880506
[3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-5-methylpyrazol-4-yl)methanone
CID 119596149
[1-(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51286856
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(2-benzylphenyl)methanone
CID 125135374
(1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78804333
[3-(1-aminoethyl)piperidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 119595926
[2-(aminomethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride
CID 119467725
[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112375
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-phenylmethanone;hydrochloride
CID 119592633
[3-(1-aminoethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830655

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone (CID 119594525) is [3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone is Cc1cc(C(=O)N2CCCC(C(C)N)C2)c(C)n1Cc1ccccc1.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone?
The InChIKey is YERBNKWKJXOQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-15-12-20(17(3)24(15)13-18-8-5-4-6-9-18)21(25)23-11-7-10-19(14-23)16(2)22/h4-6,8-9,12,16,19H,7,10-11,13-14,22H2,1-3H3.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone?
[3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone has a molecular weight of 339.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone is sourced from PubChem (CID 119594525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).