N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-iodo-2,6-dimethoxybenzamide

C16H23IN2O3 — CID 13493784

IUPACN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-iodo-2,6-dimethoxybenzamide
SMILESCCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(I)c1OC
InChIInChI=1S/C16H23IN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeyJJYGMNQCYKVCSO-NSHDSACASA-N
MW418.28 g/mol
LogP2.52
Rot. Bonds6

About N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-iodo-2,6-dimethoxybenzamide

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-iodo-2,6-dimethoxybenzamide (PubChem CID 13493784) has the molecular formula C16H23IN2O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-iodo-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-iodo-2,6-dimethoxybenzamide
PubChem CID13493784
Molecular FormulaC16H23IN2O3
Molecular Weight418.28 g/mol
Exact Mass418.08
IUPAC NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-iodo-2,6-dimethoxybenzamide
SMILESCCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(I)c1OC
InChIInChI=1S/C16H23IN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeyJJYGMNQCYKVCSO-NSHDSACASA-N
XLogP2.52
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-iodo-2,6-dimethoxybenzamide?
The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-iodo-2,6-dimethoxybenzamide (CID 13493784) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-iodo-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-iodo-2,6-dimethoxybenzamide?
The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-iodo-2,6-dimethoxybenzamide is CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(I)c1OC.
What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-iodo-2,6-dimethoxybenzamide?
The InChIKey is JJYGMNQCYKVCSO-NSHDSACASA-N. The full InChI is InChI=1S/C16H23IN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1.
What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-iodo-2,6-dimethoxybenzamide?
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-iodo-2,6-dimethoxybenzamide has a molecular weight of 418.28 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-iodo-2,6-dimethoxybenzamide is sourced from PubChem (CID 13493784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).