2-iodo-N-(6-iodopiperidin-3-yl)-4-methoxy-5-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C20H30I2N2O4 — CID 143729659

IUPAC2-iodo-N-(6-iodopiperidin-3-yl)-4-methoxy-5-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C(C)C)C2CCC(I)NC2)c(I)cc1OC
InChIInChI=1S/C20H30I2N2O4/c1-13(2)24(14-6-7-19(22)23-12-14)20(25)15-10-18(28-9-5-8-26-3)17(27-4)11-16(15)21/h10-11,13-14,19,23H,5-9,12H2,1-4H3
InChIKeyNLKLXVOHFIQRBX-UHFFFAOYSA-N
MW616.28 g/mol
LogP4.08
Rot. Bonds9

About 2-iodo-N-(6-iodopiperidin-3-yl)-4-methoxy-5-(3-methoxypropoxy)-N-propan-2-ylbenzamide

2-iodo-N-(6-iodopiperidin-3-yl)-4-methoxy-5-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 143729659) has the molecular formula C20H30I2N2O4 and a molecular weight of 616.28 g/mol. Its IUPAC name is 2-iodo-N-(6-iodopiperidin-3-yl)-4-methoxy-5-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-iodo-N-(6-iodopiperidin-3-yl)-4-methoxy-5-(3-methoxypropoxy)-N-propan-2-ylbenzamide
PubChem CID143729659
Molecular FormulaC20H30I2N2O4
Molecular Weight616.28 g/mol
Exact Mass616.03
IUPAC Name2-iodo-N-(6-iodopiperidin-3-yl)-4-methoxy-5-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C(C)C)C2CCC(I)NC2)c(I)cc1OC
InChIInChI=1S/C20H30I2N2O4/c1-13(2)24(14-6-7-19(22)23-12-14)20(25)15-10-18(28-9-5-8-26-3)17(27-4)11-16(15)21/h10-11,13-14,19,23H,5-9,12H2,1-4H3
InChIKeyNLKLXVOHFIQRBX-UHFFFAOYSA-N
XLogP4.08
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.28
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(6-iodopiperidin-3-yl)-4-methoxy-5-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The IUPAC name of 2-iodo-N-(6-iodopiperidin-3-yl)-4-methoxy-5-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 143729659) is 2-iodo-N-(6-iodopiperidin-3-yl)-4-methoxy-5-(3-methoxypropoxy)-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-iodo-N-(6-iodopiperidin-3-yl)-4-methoxy-5-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The canonical SMILES for 2-iodo-N-(6-iodopiperidin-3-yl)-4-methoxy-5-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C(C)C)C2CCC(I)NC2)c(I)cc1OC.
What is the InChIKey of 2-iodo-N-(6-iodopiperidin-3-yl)-4-methoxy-5-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The InChIKey is NLKLXVOHFIQRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30I2N2O4/c1-13(2)24(14-6-7-19(22)23-12-14)20(25)15-10-18(28-9-5-8-26-3)17(27-4)11-16(15)21/h10-11,13-14,19,23H,5-9,12H2,1-4H3.
What are the key properties of 2-iodo-N-(6-iodopiperidin-3-yl)-4-methoxy-5-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
2-iodo-N-(6-iodopiperidin-3-yl)-4-methoxy-5-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 616.28 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(6-iodopiperidin-3-yl)-4-methoxy-5-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 143729659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).