4-iodo-3-[(1-phenylpyrrolidin-3-yl)carbamoyl]benzoic acid

C18H17IN2O3 — CID 166396641

IUPAC4-iodo-3-[(1-phenylpyrrolidin-3-yl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(I)c(C(=O)NC2CCN(c3ccccc3)C2)c1
InChIInChI=1S/C18H17IN2O3/c19-16-7-6-12(18(23)24)10-15(16)17(22)20-13-8-9-21(11-13)14-4-2-1-3-5-14/h1-7,10,13H,8-9,11H2,(H,20,22)(H,23,24)
InChIKeyWRLFWWBTEMIPKJ-UHFFFAOYSA-N
MW436.25 g/mol
LogP3.00
Rot. Bonds4

About 4-iodo-3-[(1-phenylpyrrolidin-3-yl)carbamoyl]benzoic acid

4-iodo-3-[(1-phenylpyrrolidin-3-yl)carbamoyl]benzoic acid (PubChem CID 166396641) has the molecular formula C18H17IN2O3 and a molecular weight of 436.25 g/mol. Its IUPAC name is 4-iodo-3-[(1-phenylpyrrolidin-3-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-iodo-3-[(1-phenylpyrrolidin-3-yl)carbamoyl]benzoic acid
PubChem CID166396641
Molecular FormulaC18H17IN2O3
Molecular Weight436.25 g/mol
Exact Mass436.03
IUPAC Name4-iodo-3-[(1-phenylpyrrolidin-3-yl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(I)c(C(=O)NC2CCN(c3ccccc3)C2)c1
InChIInChI=1S/C18H17IN2O3/c19-16-7-6-12(18(23)24)10-15(16)17(22)20-13-8-9-21(11-13)14-4-2-1-3-5-14/h1-7,10,13H,8-9,11H2,(H,20,22)(H,23,24)
InChIKeyWRLFWWBTEMIPKJ-UHFFFAOYSA-N
XLogP3.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 53.00
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

N-(1-phenylpyrrolidin-3-yl)thiophene-2-carboxamide
CID 110461992
1-cyclopropyl-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
CID 95312527
3,5-dihydroxy-N-[(3R)-1-phenylpiperidin-3-yl]benzamide
CID 99635756
N-[(3S)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 95155812
4-[3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid
CID 66622606
N-[2-methyl-5-[(1-phenylpyrrolidin-3-yl)carbamoyl]phenyl]furan-3-carboxamide
CID 172663724
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]benzamide
CID 71863722
2-fluoro-N-(1-phenylpiperidin-3-yl)benzamide
CID 136525999
1,1-dimethyl-3-(1-phenylpyrrolidin-3-yl)urea
CID 110459954
5-methyl-N-(1-phenylpyrrolidin-3-yl)-1H-pyrazole-3-carboxamide
CID 110484336
3-methyl-N-(1-phenylpiperidin-4-yl)benzamide
CID 110735842
4-(dimethylamino)-N-(1-phenylpiperidin-4-yl)benzamide
CID 110745886

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-[(1-phenylpyrrolidin-3-yl)carbamoyl]benzoic acid?
The IUPAC name of 4-iodo-3-[(1-phenylpyrrolidin-3-yl)carbamoyl]benzoic acid (CID 166396641) is 4-iodo-3-[(1-phenylpyrrolidin-3-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-iodo-3-[(1-phenylpyrrolidin-3-yl)carbamoyl]benzoic acid?
The canonical SMILES for 4-iodo-3-[(1-phenylpyrrolidin-3-yl)carbamoyl]benzoic acid is O=C(O)c1ccc(I)c(C(=O)NC2CCN(c3ccccc3)C2)c1.
What is the InChIKey of 4-iodo-3-[(1-phenylpyrrolidin-3-yl)carbamoyl]benzoic acid?
The InChIKey is WRLFWWBTEMIPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN2O3/c19-16-7-6-12(18(23)24)10-15(16)17(22)20-13-8-9-21(11-13)14-4-2-1-3-5-14/h1-7,10,13H,8-9,11H2,(H,20,22)(H,23,24).
What are the key properties of 4-iodo-3-[(1-phenylpyrrolidin-3-yl)carbamoyl]benzoic acid?
4-iodo-3-[(1-phenylpyrrolidin-3-yl)carbamoyl]benzoic acid has a molecular weight of 436.25 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-[(1-phenylpyrrolidin-3-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 166396641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).