2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-5-iodobenzoic acid

C14H17IN2O4 — CID 63111639

IUPAC2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-5-iodobenzoic acid
SMILESCC1CN(C(=O)Nc2ccc(I)cc2C(=O)O)CC(C)O1
InChIInChI=1S/C14H17IN2O4/c1-8-6-17(7-9(2)21-8)14(20)16-12-4-3-10(15)5-11(12)13(18)19/h3-5,8-9H,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyLLGQCCVWAAGYOB-UHFFFAOYSA-N
MW404.20 g/mol
LogP2.63
Rot. Bonds2

About 2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-5-iodobenzoic acid

2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-5-iodobenzoic acid (PubChem CID 63111639) has the molecular formula C14H17IN2O4 and a molecular weight of 404.20 g/mol. Its IUPAC name is 2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-5-iodobenzoic acid
PubChem CID63111639
Molecular FormulaC14H17IN2O4
Molecular Weight404.20 g/mol
Exact Mass404.02
IUPAC Name2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-5-iodobenzoic acid
SMILESCC1CN(C(=O)Nc2ccc(I)cc2C(=O)O)CC(C)O1
InChIInChI=1S/C14H17IN2O4/c1-8-6-17(7-9(2)21-8)14(20)16-12-4-3-10(15)5-11(12)13(18)19/h3-5,8-9H,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyLLGQCCVWAAGYOB-UHFFFAOYSA-N
XLogP2.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid
CID 114679601
5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 63111649
5-iodo-2-(piperidine-1-carbonylamino)benzoic acid
CID 55179038
2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid
CID 61186692
5-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-2-hydroxybenzoic acid
CID 104959655
2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid
CID 63111965
4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid
CID 104959706
2-chloro-4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoic acid
CID 61398630
(2R,6S)-N-[4-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 51983955
(2S,6S)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 41097584
(2S,6R)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 42545481
(2R,6R)-N-(2-bromo-4-fluorophenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 94187519

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-5-iodobenzoic acid?
The IUPAC name of 2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-5-iodobenzoic acid (CID 63111639) is 2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-5-iodobenzoic acid?
The canonical SMILES for 2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-5-iodobenzoic acid is CC1CN(C(=O)Nc2ccc(I)cc2C(=O)O)CC(C)O1.
What is the InChIKey of 2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-5-iodobenzoic acid?
The InChIKey is LLGQCCVWAAGYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O4/c1-8-6-17(7-9(2)21-8)14(20)16-12-4-3-10(15)5-11(12)13(18)19/h3-5,8-9H,6-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-5-iodobenzoic acid?
2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-5-iodobenzoic acid has a molecular weight of 404.20 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-5-iodobenzoic acid is sourced from PubChem (CID 63111639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).