[6-(2-aminoiodanuidylethyl)-3-cyclopropyl-2-pyridinyl]-[4-(4-chlorophenyl)cyclohexyl]methanone

C23H27ClIN2O- — CID 153313601

IUPAC[6-(2-aminoiodanuidylethyl)-3-cyclopropyl-2-pyridinyl]-[4-(4-chlorophenyl)cyclohexyl]methanone
SMILESN[I-]CCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C23H27ClIN2O/c24-19-9-7-16(8-10-19)15-1-5-18(6-2-15)23(28)22-21(17-3-4-17)12-11-20(27-22)13-14-25-26/h7-12,15,17-18H,1-6,13-14,26H2/q-1
InChIKeyBGCMGYATDFZAQX-UHFFFAOYSA-N
MW509.84 g/mol
LogP2.27
Rot. Bonds7

About [6-(2-aminoiodanuidylethyl)-3-cyclopropyl-2-pyridinyl]-[4-(4-chlorophenyl)cyclohexyl]methanone

[6-(2-aminoiodanuidylethyl)-3-cyclopropyl-2-pyridinyl]-[4-(4-chlorophenyl)cyclohexyl]methanone (PubChem CID 153313601) has the molecular formula C23H27ClIN2O- and a molecular weight of 509.84 g/mol. Its IUPAC name is [6-(2-aminoiodanuidylethyl)-3-cyclopropyl-2-pyridinyl]-[4-(4-chlorophenyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[6-(2-aminoiodanuidylethyl)-3-cyclopropyl-2-pyridinyl]-[4-(4-chlorophenyl)cyclohexyl]methanone
PubChem CID153313601
Molecular FormulaC23H27ClIN2O-
Molecular Weight509.84 g/mol
Exact Mass509.09
IUPAC Name[6-(2-aminoiodanuidylethyl)-3-cyclopropyl-2-pyridinyl]-[4-(4-chlorophenyl)cyclohexyl]methanone
SMILESN[I-]CCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C23H27ClIN2O/c24-19-9-7-16(8-10-19)15-1-5-18(6-2-15)23(28)22-21(17-3-4-17)12-11-20(27-22)13-14-25-26/h7-12,15,17-18H,1-6,13-14,26H2/q-1
InChIKeyBGCMGYATDFZAQX-UHFFFAOYSA-N
XLogP2.27
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.84
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(2-aminoiodanuidylethyl)-3-cyclopropyl-2-pyridinyl]-[4-(4-chlorophenyl)cyclohexyl]methanone?
The IUPAC name of [6-(2-aminoiodanuidylethyl)-3-cyclopropyl-2-pyridinyl]-[4-(4-chlorophenyl)cyclohexyl]methanone (CID 153313601) is [6-(2-aminoiodanuidylethyl)-3-cyclopropyl-2-pyridinyl]-[4-(4-chlorophenyl)cyclohexyl]methanone.
What is the SMILES notation for [6-(2-aminoiodanuidylethyl)-3-cyclopropyl-2-pyridinyl]-[4-(4-chlorophenyl)cyclohexyl]methanone?
The canonical SMILES for [6-(2-aminoiodanuidylethyl)-3-cyclopropyl-2-pyridinyl]-[4-(4-chlorophenyl)cyclohexyl]methanone is N[I-]CCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of [6-(2-aminoiodanuidylethyl)-3-cyclopropyl-2-pyridinyl]-[4-(4-chlorophenyl)cyclohexyl]methanone?
The InChIKey is BGCMGYATDFZAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClIN2O/c24-19-9-7-16(8-10-19)15-1-5-18(6-2-15)23(28)22-21(17-3-4-17)12-11-20(27-22)13-14-25-26/h7-12,15,17-18H,1-6,13-14,26H2/q-1.
What are the key properties of [6-(2-aminoiodanuidylethyl)-3-cyclopropyl-2-pyridinyl]-[4-(4-chlorophenyl)cyclohexyl]methanone?
[6-(2-aminoiodanuidylethyl)-3-cyclopropyl-2-pyridinyl]-[4-(4-chlorophenyl)cyclohexyl]methanone has a molecular weight of 509.84 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-aminoiodanuidylethyl)-3-cyclopropyl-2-pyridinyl]-[4-(4-chlorophenyl)cyclohexyl]methanone is sourced from PubChem (CID 153313601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).