N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-piperidin-4-ylacetamide

C23H27N7O — CID 11200892

IUPACN-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-piperidin-4-ylacetamide
SMILESCCN1/C(=C(\C#N)c2nc(NC(=O)CC3CCNCC3)ncc2C)Nc2ccccc21
InChIInChI=1S/C23H27N7O/c1-3-30-19-7-5-4-6-18(19)27-22(30)17(13-24)21-15(2)14-26-23(29-21)28-20(31)12-16-8-10-25-11-9-16/h4-7,14,16,25,27H,3,8-12H2,1-2H3,(H,26,28,29,31)/b22-17+
InChIKeyMVMHOGLTCVPSPY-OQKWZONESA-N
MW417.52 g/mol
LogP3.26
Rot. Bonds5

About N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-piperidin-4-ylacetamide

N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-piperidin-4-ylacetamide (PubChem CID 11200892) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-piperidin-4-ylacetamide.

Molecular Properties

Compound NameN-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-piperidin-4-ylacetamide
PubChem CID11200892
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC NameN-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-piperidin-4-ylacetamide
SMILESCCN1/C(=C(\C#N)c2nc(NC(=O)CC3CCNCC3)ncc2C)Nc2ccccc21
InChIInChI=1S/C23H27N7O/c1-3-30-19-7-5-4-6-18(19)27-22(30)17(13-24)21-15(2)14-26-23(29-21)28-20(31)12-16-8-10-25-11-9-16/h4-7,14,16,25,27H,3,8-12H2,1-2H3,(H,26,28,29,31)/b22-17+
InChIKeyMVMHOGLTCVPSPY-OQKWZONESA-N
XLogP3.26
TPSA105.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-piperidin-4-ylacetamide?
The IUPAC name of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-piperidin-4-ylacetamide (CID 11200892) is N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-piperidin-4-ylacetamide.
What is the SMILES notation for N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-piperidin-4-ylacetamide?
The canonical SMILES for N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-piperidin-4-ylacetamide is CCN1/C(=C(\C#N)c2nc(NC(=O)CC3CCNCC3)ncc2C)Nc2ccccc21.
What is the InChIKey of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-piperidin-4-ylacetamide?
The InChIKey is MVMHOGLTCVPSPY-OQKWZONESA-N. The full InChI is InChI=1S/C23H27N7O/c1-3-30-19-7-5-4-6-18(19)27-22(30)17(13-24)21-15(2)14-26-23(29-21)28-20(31)12-16-8-10-25-11-9-16/h4-7,14,16,25,27H,3,8-12H2,1-2H3,(H,26,28,29,31)/b22-17+.
What are the key properties of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-piperidin-4-ylacetamide?
N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-piperidin-4-ylacetamide has a molecular weight of 417.52 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-piperidin-4-ylacetamide is sourced from PubChem (CID 11200892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).