3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile

C16H25N3O — CID 62036399

IUPAC3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile
SMILESCCN(CC(=O)c1cc(C)n(CC)c1C)CC(C)C#N
InChIInChI=1S/C16H25N3O/c1-6-18(10-12(3)9-17)11-16(20)15-8-13(4)19(7-2)14(15)5/h8,12H,6-7,10-11H2,1-5H3
InChIKeyKQUNDNWSOGJNHA-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.79
Rot. Bonds7

About 3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile

3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile (PubChem CID 62036399) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile
PubChem CID62036399
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile
SMILESCCN(CC(=O)c1cc(C)n(CC)c1C)CC(C)C#N
InChIInChI=1S/C16H25N3O/c1-6-18(10-12(3)9-17)11-16(20)15-8-13(4)19(7-2)14(15)5/h8,12H,6-7,10-11H2,1-5H3
InChIKeyKQUNDNWSOGJNHA-UHFFFAOYSA-N
XLogP2.79
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile?
The IUPAC name of 3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile (CID 62036399) is 3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile?
The canonical SMILES for 3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile is CCN(CC(=O)c1cc(C)n(CC)c1C)CC(C)C#N.
What is the InChIKey of 3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile?
The InChIKey is KQUNDNWSOGJNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-6-18(10-12(3)9-17)11-16(20)15-8-13(4)19(7-2)14(15)5/h8,12H,6-7,10-11H2,1-5H3.
What are the key properties of 3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile?
3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile has a molecular weight of 275.40 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile is sourced from PubChem (CID 62036399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).