[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone

C16H27N3O — CID 124686397

IUPAC[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
SMILESCCn1c(C)cc(C(=O)N2CCCC[C@H]2[C@@H](C)N)c1C
InChIInChI=1S/C16H27N3O/c1-5-18-11(2)10-14(13(18)4)16(20)19-9-7-6-8-15(19)12(3)17/h10,12,15H,5-9,17H2,1-4H3/t12-,15+/m1/s1
InChIKeyPFQKBPONBCWTSX-DOMZBBRYSA-N
MW277.41 g/mol
LogP2.47
Rot. Bonds3

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

[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone (PubChem CID 124686397) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
PubChem CID124686397
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
SMILESCCn1c(C)cc(C(=O)N2CCCC[C@H]2[C@@H](C)N)c1C
InChIInChI=1S/C16H27N3O/c1-5-18-11(2)10-14(13(18)4)16(20)19-9-7-6-8-15(19)12(3)17/h10,12,15H,5-9,17H2,1-4H3/t12-,15+/m1/s1
InChIKeyPFQKBPONBCWTSX-DOMZBBRYSA-N
XLogP2.47
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone with MolForge

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Related Compounds

[2-(1-aminoethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone;hydrochloride
CID 119436172
[2-(1-aminoethyl)piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 63254989
[2-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride
CID 119436699
[2-(1-aminoethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
CID 104671402
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(2-bromo-5-methylthiophen-3-yl)methanone
CID 125134854
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 124516853
(1-ethyl-2,5-dimethylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434119
[2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106862126
[2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
CID 119436569
(4-aminopiperidin-1-yl)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
CID 119375051
[2-(1-aminoethyl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 55168583
[2-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119436610

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone?
The IUPAC name of [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone (CID 124686397) is [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone.
What is the SMILES notation for [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone?
The canonical SMILES for [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone is CCn1c(C)cc(C(=O)N2CCCC[C@H]2[C@@H](C)N)c1C.
What is the InChIKey of [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone?
The InChIKey is PFQKBPONBCWTSX-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-5-18-11(2)10-14(13(18)4)16(20)19-9-7-6-8-15(19)12(3)17/h10,12,15H,5-9,17H2,1-4H3/t12-,15+/m1/s1.
What are the key properties of [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone?
[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone has a molecular weight of 277.41 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone is sourced from PubChem (CID 124686397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).