2-[2-[2-(cyclohexen-1-yl)-4-(1,3-diaminopropan-2-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile

C27H39N5O2Si — CID 58386907

IUPAC2-[2-[2-(cyclohexen-1-yl)-4-(1,3-diaminopropan-2-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
SMILESC[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)Cc1ccc(C(CN)CN)cc1C1=CCCCC1
InChIInChI=1S/C27H39N5O2Si/c1-35(2,3)12-11-34-19-32-18-24(17-30)31-27(32)26(33)14-22-10-9-21(23(15-28)16-29)13-25(22)20-7-5-4-6-8-20/h7,9-10,13,18,23H,4-6,8,11-12,14-16,19,28-29H2,1-3H3
InChIKeyQRCRZNHHZBQUGD-UHFFFAOYSA-N
MW493.73 g/mol
LogP4.45
Rot. Bonds12

About 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-diaminopropan-2-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile

2-[2-[2-(cyclohexen-1-yl)-4-(1,3-diaminopropan-2-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile (PubChem CID 58386907) has the molecular formula C27H39N5O2Si and a molecular weight of 493.73 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-diaminopropan-2-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(cyclohexen-1-yl)-4-(1,3-diaminopropan-2-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
PubChem CID58386907
Molecular FormulaC27H39N5O2Si
Molecular Weight493.73 g/mol
Exact Mass493.29
IUPAC Name2-[2-[2-(cyclohexen-1-yl)-4-(1,3-diaminopropan-2-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
SMILESC[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)Cc1ccc(C(CN)CN)cc1C1=CCCCC1
InChIInChI=1S/C27H39N5O2Si/c1-35(2,3)12-11-34-19-32-18-24(17-30)31-27(32)26(33)14-22-10-9-21(23(15-28)16-29)13-25(22)20-7-5-4-6-8-20/h7,9-10,13,18,23H,4-6,8,11-12,14-16,19,28-29H2,1-3H3
InChIKeyQRCRZNHHZBQUGD-UHFFFAOYSA-N
XLogP4.45
TPSA119.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.73
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-diaminopropan-2-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
The IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-diaminopropan-2-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile (CID 58386907) is 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-diaminopropan-2-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile.
What is the SMILES notation for 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-diaminopropan-2-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
The canonical SMILES for 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-diaminopropan-2-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile is C[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)Cc1ccc(C(CN)CN)cc1C1=CCCCC1.
What is the InChIKey of 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-diaminopropan-2-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
The InChIKey is QRCRZNHHZBQUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O2Si/c1-35(2,3)12-11-34-19-32-18-24(17-30)31-27(32)26(33)14-22-10-9-21(23(15-28)16-29)13-25(22)20-7-5-4-6-8-20/h7,9-10,13,18,23H,4-6,8,11-12,14-16,19,28-29H2,1-3H3.
What are the key properties of 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-diaminopropan-2-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
2-[2-[2-(cyclohexen-1-yl)-4-(1,3-diaminopropan-2-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile has a molecular weight of 493.73 g/mol, XLogP of 4.45, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-diaminopropan-2-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile is sourced from PubChem (CID 58386907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).