4-[[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-1-methylpyrrole-2-carbonitrile

C18H25N5O — CID 128969600

IUPAC4-[[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCCn1ccnc1C(NCc1cc(C#N)n(C)c1)C1CCOCC1
InChIInChI=1S/C18H25N5O/c1-3-23-7-6-20-18(23)17(15-4-8-24-9-5-15)21-12-14-10-16(11-19)22(2)13-14/h6-7,10,13,15,17,21H,3-5,8-9,12H2,1-2H3
InChIKeyVXPQRCPFEDUGHT-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.37
Rot. Bonds6

About 4-[[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-1-methylpyrrole-2-carbonitrile

4-[[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 128969600) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-[[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID128969600
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name4-[[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCCn1ccnc1C(NCc1cc(C#N)n(C)c1)C1CCOCC1
InChIInChI=1S/C18H25N5O/c1-3-23-7-6-20-18(23)17(15-4-8-24-9-5-15)21-12-14-10-16(11-19)22(2)13-14/h6-7,10,13,15,17,21H,3-5,8-9,12H2,1-2H3
InChIKeyVXPQRCPFEDUGHT-UHFFFAOYSA-N
XLogP2.37
TPSA67.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-1-methylpyrrole-2-carbonitrile (CID 128969600) is 4-[[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-1-methylpyrrole-2-carbonitrile is CCn1ccnc1C(NCc1cc(C#N)n(C)c1)C1CCOCC1.
What is the InChIKey of 4-[[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is VXPQRCPFEDUGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-3-23-7-6-20-18(23)17(15-4-8-24-9-5-15)21-12-14-10-16(11-19)22(2)13-14/h6-7,10,13,15,17,21H,3-5,8-9,12H2,1-2H3.
What are the key properties of 4-[[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-1-methylpyrrole-2-carbonitrile?
4-[[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 327.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]amino]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 128969600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).