N-benzyl-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanamide

C17H22N4O2 — CID 11645337

IUPACN-benzyl-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanamide
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1ccccc1
InChIInChI=1S/C17H22N4O2/c18-11-15-7-4-10-21(15)17(23)13-19-9-8-16(22)20-12-14-5-2-1-3-6-14/h1-3,5-6,15,19H,4,7-10,12-13H2,(H,20,22)/t15-/m0/s1
InChIKeyXGTIVPZSNDKUFO-HNNXBMFYSA-N
MW314.39 g/mol
LogP0.80
Rot. Bonds7

About N-benzyl-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanamide

N-benzyl-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanamide (PubChem CID 11645337) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-benzyl-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanamide
PubChem CID11645337
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-benzyl-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanamide
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1ccccc1
InChIInChI=1S/C17H22N4O2/c18-11-15-7-4-10-21(15)17(23)13-19-9-8-16(22)20-12-14-5-2-1-3-6-14/h1-3,5-6,15,19H,4,7-10,12-13H2,(H,20,22)/t15-/m0/s1
InChIKeyXGTIVPZSNDKUFO-HNNXBMFYSA-N
XLogP0.80
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanamide?
The IUPAC name of N-benzyl-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanamide (CID 11645337) is N-benzyl-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanamide.
What is the SMILES notation for N-benzyl-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanamide?
The canonical SMILES for N-benzyl-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanamide is N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanamide?
The InChIKey is XGTIVPZSNDKUFO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O2/c18-11-15-7-4-10-21(15)17(23)13-19-9-8-16(22)20-12-14-5-2-1-3-6-14/h1-3,5-6,15,19H,4,7-10,12-13H2,(H,20,22)/t15-/m0/s1.
What are the key properties of N-benzyl-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanamide?
N-benzyl-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanamide has a molecular weight of 314.39 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propanamide is sourced from PubChem (CID 11645337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).