1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile

C14H21N3O — CID 131940545

IUPAC1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile
SMILESCCn1cc(CN(C)CC2CCOC2)cc1C#N
InChIInChI=1S/C14H21N3O/c1-3-17-10-13(6-14(17)7-15)9-16(2)8-12-4-5-18-11-12/h6,10,12H,3-5,8-9,11H2,1-2H3
InChIKeyXUPLMKAVONBJQV-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.85
Rot. Bonds5

About 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile

1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile (PubChem CID 131940545) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile
PubChem CID131940545
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile
SMILESCCn1cc(CN(C)CC2CCOC2)cc1C#N
InChIInChI=1S/C14H21N3O/c1-3-17-10-13(6-14(17)7-15)9-16(2)8-12-4-5-18-11-12/h6,10,12H,3-5,8-9,11H2,1-2H3
InChIKeyXUPLMKAVONBJQV-UHFFFAOYSA-N
XLogP1.85
TPSA41.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1-ethylindol-6-yl)methyl]-N-methyl-1-[(3R)-oxolan-3-yl]methanamine
CID 164640158
4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 56906132
N-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]-1-(oxan-3-yl)methanamine
CID 63706482
N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1-(oxolan-3-yl)methanamine
CID 77095526
N-methyl-1-[(3R)-oxolan-3-yl]-N-[(3-pyridin-3-ylphenyl)methyl]methanamine
CID 97160402
4-amino-1-ethyl-N-methyl-N-(oxan-3-ylmethyl)pyrrole-2-carboxamide
CID 63725531
4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile
CID 63712020
1-N-methyl-1-N-(oxolan-3-ylmethyl)propane-1,2-diamine
CID 63760483
N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 77083300
N-methyl-N-[[3-(methylaminomethyl)phenyl]methyl]-1-(oxan-4-yl)methanamine
CID 55227611
2-[(1R,5S)-6-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
CID 133116300
3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383279

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile (CID 131940545) is 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile is CCn1cc(CN(C)CC2CCOC2)cc1C#N.
What is the InChIKey of 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile?
The InChIKey is XUPLMKAVONBJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-3-17-10-13(6-14(17)7-15)9-16(2)8-12-4-5-18-11-12/h6,10,12H,3-5,8-9,11H2,1-2H3.
What are the key properties of 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile?
1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile has a molecular weight of 247.34 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 131940545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).