(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-piperidin-4-ylpentan-1-one;chloromethylbenzene

C24H40ClN3O — CID 159824883

IUPAC(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-piperidin-4-ylpentan-1-one;chloromethylbenzene
SMILESCCC1CCN(C(=O)[C@@H](N)CCCC2CCNCC2)CC1.ClCc1ccccc1
InChIInChI=1S/C17H33N3O.C7H7Cl/c1-2-14-8-12-20(13-9-14)17(21)16(18)5-3-4-15-6-10-19-11-7-15;8-6-7-4-2-1-3-5-7/h14-16,19H,2-13,18H2,1H3;1-5H,6H2/t16-;/m0./s1
InChIKeyNMSBMLCSNDGMLB-NTISSMGPSA-N
MW422.06 g/mol
LogP4.56
Rot. Bonds7

About (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-piperidin-4-ylpentan-1-one;chloromethylbenzene

(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-piperidin-4-ylpentan-1-one;chloromethylbenzene (PubChem CID 159824883) has the molecular formula C24H40ClN3O and a molecular weight of 422.06 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-piperidin-4-ylpentan-1-one;chloromethylbenzene.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-piperidin-4-ylpentan-1-one;chloromethylbenzene
PubChem CID159824883
Molecular FormulaC24H40ClN3O
Molecular Weight422.06 g/mol
Exact Mass421.29
IUPAC Name(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-piperidin-4-ylpentan-1-one;chloromethylbenzene
SMILESCCC1CCN(C(=O)[C@@H](N)CCCC2CCNCC2)CC1.ClCc1ccccc1
InChIInChI=1S/C17H33N3O.C7H7Cl/c1-2-14-8-12-20(13-9-14)17(21)16(18)5-3-4-15-6-10-19-11-7-15;8-6-7-4-2-1-3-5-7/h14-16,19H,2-13,18H2,1H3;1-5H,6H2/t16-;/m0./s1
InChIKeyNMSBMLCSNDGMLB-NTISSMGPSA-N
XLogP4.56
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.06
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-1-(4-benzylpiperidin-1-yl)hexan-1-one
CID 103830858
(2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one
CID 78992748
benzyl N-[amino-[[4-amino-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]carbamoyloxy]methylidene]carbamate
CID 57158383
(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-(5-ethyl-1-tritylimidazol-4-yl)pentan-1-one
CID 11038912
(2S)-2-amino-1-(4-propylpiperidin-1-yl)hexan-1-one
CID 113304805
2-amino-3-phenyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
CID 119276181
(2R)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 78985406
(2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 104984754
(2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104983954
2-chloro-1-(4-ethylpiperidin-1-yl)-2-phenylethanone
CID 54876088
3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile
CID 59059815
1-[4-[3-[1-[(2S)-2-aminopentanoyl]piperidin-4-yl]propyl]piperidin-1-yl]anthracene-9,10-dione
CID 11606990

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-piperidin-4-ylpentan-1-one;chloromethylbenzene?
The IUPAC name of (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-piperidin-4-ylpentan-1-one;chloromethylbenzene (CID 159824883) is (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-piperidin-4-ylpentan-1-one;chloromethylbenzene.
What is the SMILES notation for (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-piperidin-4-ylpentan-1-one;chloromethylbenzene?
The canonical SMILES for (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-piperidin-4-ylpentan-1-one;chloromethylbenzene is CCC1CCN(C(=O)[C@@H](N)CCCC2CCNCC2)CC1.ClCc1ccccc1.
What is the InChIKey of (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-piperidin-4-ylpentan-1-one;chloromethylbenzene?
The InChIKey is NMSBMLCSNDGMLB-NTISSMGPSA-N. The full InChI is InChI=1S/C17H33N3O.C7H7Cl/c1-2-14-8-12-20(13-9-14)17(21)16(18)5-3-4-15-6-10-19-11-7-15;8-6-7-4-2-1-3-5-7/h14-16,19H,2-13,18H2,1H3;1-5H,6H2/t16-;/m0./s1.
What are the key properties of (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-piperidin-4-ylpentan-1-one;chloromethylbenzene?
(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-piperidin-4-ylpentan-1-one;chloromethylbenzene has a molecular weight of 422.06 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-ethylpiperidin-1-yl)-5-piperidin-4-ylpentan-1-one;chloromethylbenzene is sourced from PubChem (CID 159824883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).