1-[2-(3-propan-2-yloxypropylamino)acetyl]-2,5-dihydropyrrole-2-carbonitrile

C13H21N3O2 — CID 18772243

IUPAC1-[2-(3-propan-2-yloxypropylamino)acetyl]-2,5-dihydropyrrole-2-carbonitrile
SMILESCC(C)OCCCNCC(=O)N1CC=CC1C#N
InChIInChI=1S/C13H21N3O2/c1-11(2)18-8-4-6-15-10-13(17)16-7-3-5-12(16)9-14/h3,5,11-12,15H,4,6-8,10H2,1-2H3
InChIKeyUSGHGEMAIHHGPJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.68
Rot. Bonds7

About 1-[2-(3-propan-2-yloxypropylamino)acetyl]-2,5-dihydropyrrole-2-carbonitrile

1-[2-(3-propan-2-yloxypropylamino)acetyl]-2,5-dihydropyrrole-2-carbonitrile (PubChem CID 18772243) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[2-(3-propan-2-yloxypropylamino)acetyl]-2,5-dihydropyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-(3-propan-2-yloxypropylamino)acetyl]-2,5-dihydropyrrole-2-carbonitrile
PubChem CID18772243
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[2-(3-propan-2-yloxypropylamino)acetyl]-2,5-dihydropyrrole-2-carbonitrile
SMILESCC(C)OCCCNCC(=O)N1CC=CC1C#N
InChIInChI=1S/C13H21N3O2/c1-11(2)18-8-4-6-15-10-13(17)16-7-3-5-12(16)9-14/h3,5,11-12,15H,4,6-8,10H2,1-2H3
InChIKeyUSGHGEMAIHHGPJ-UHFFFAOYSA-N
XLogP0.68
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(Methylamino)propanoyl]-2,5-dihydropyrrole-2-carbonitrile
CID 18736866
1-(2,5-Dihydropyrrol-1-yl)-2-(3-propan-2-yloxypropylamino)ethanone
CID 69692077
(2S)-1-[2-(3-propan-2-yloxypropylamino)acetyl]-2,5-dihydropyrrole-2-carbonitrile
CID 69798616
N-(3-methoxypropyl)-2-[[(E)-pent-3-enyl]amino]propanamide
CID 116033867
2-(cyclopent-3-en-1-ylamino)-N-(3-methoxypropyl)acetamide
CID 116112326
N-{3-[(1-methyl-4-piperidinyl)oxy]propyl}-2,5-dihydro-1H-pyrrole-2-carboxamide dihydrochloride
CID 122566941
(2R)-N-[3-(1-methylpiperidin-4-yl)oxypropyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125443861
(2S)-N-[3-(1-methylpiperidin-4-yl)oxypropyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125443862

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-propan-2-yloxypropylamino)acetyl]-2,5-dihydropyrrole-2-carbonitrile?
The IUPAC name of 1-[2-(3-propan-2-yloxypropylamino)acetyl]-2,5-dihydropyrrole-2-carbonitrile (CID 18772243) is 1-[2-(3-propan-2-yloxypropylamino)acetyl]-2,5-dihydropyrrole-2-carbonitrile.
What is the SMILES notation for 1-[2-(3-propan-2-yloxypropylamino)acetyl]-2,5-dihydropyrrole-2-carbonitrile?
The canonical SMILES for 1-[2-(3-propan-2-yloxypropylamino)acetyl]-2,5-dihydropyrrole-2-carbonitrile is CC(C)OCCCNCC(=O)N1CC=CC1C#N.
What is the InChIKey of 1-[2-(3-propan-2-yloxypropylamino)acetyl]-2,5-dihydropyrrole-2-carbonitrile?
The InChIKey is USGHGEMAIHHGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-11(2)18-8-4-6-15-10-13(17)16-7-3-5-12(16)9-14/h3,5,11-12,15H,4,6-8,10H2,1-2H3.
What are the key properties of 1-[2-(3-propan-2-yloxypropylamino)acetyl]-2,5-dihydropyrrole-2-carbonitrile?
1-[2-(3-propan-2-yloxypropylamino)acetyl]-2,5-dihydropyrrole-2-carbonitrile has a molecular weight of 251.33 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-propan-2-yloxypropylamino)acetyl]-2,5-dihydropyrrole-2-carbonitrile is sourced from PubChem (CID 18772243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).