1-[(4-iodophenyl)carbamoyl]azepane-2-carboxylic acid

C14H17IN2O3 — CID 64561737

IUPAC1-[(4-iodophenyl)carbamoyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C14H17IN2O3/c15-10-5-7-11(8-6-10)16-14(20)17-9-3-1-2-4-12(17)13(18)19/h5-8,12H,1-4,9H2,(H,16,20)(H,18,19)
InChIKeyWQYLNGIXTDYFMY-UHFFFAOYSA-N
MW388.21 g/mol
LogP3.15
Rot. Bonds2

About 1-[(4-iodophenyl)carbamoyl]azepane-2-carboxylic acid

1-[(4-iodophenyl)carbamoyl]azepane-2-carboxylic acid (PubChem CID 64561737) has the molecular formula C14H17IN2O3 and a molecular weight of 388.21 g/mol. Its IUPAC name is 1-[(4-iodophenyl)carbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-iodophenyl)carbamoyl]azepane-2-carboxylic acid
PubChem CID64561737
Molecular FormulaC14H17IN2O3
Molecular Weight388.21 g/mol
Exact Mass388.03
IUPAC Name1-[(4-iodophenyl)carbamoyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C14H17IN2O3/c15-10-5-7-11(8-6-10)16-14(20)17-9-3-1-2-4-12(17)13(18)19/h5-8,12H,1-4,9H2,(H,16,20)(H,18,19)
InChIKeyWQYLNGIXTDYFMY-UHFFFAOYSA-N
XLogP3.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(4-iodophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 55149678
(2R)-1-[(3,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 79034954
1-[(4-ethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61182203
1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid
CID 107614585
(2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 114257751
3-[1-[(4-iodophenyl)carbamoyl]piperidin-2-yl]propanoic acid
CID 62217205
1-[(3,5-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61185284
1-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61185440
1-[(3-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 54980760
(2S)-1-(2,3-dihydro-1H-inden-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61185659
(2S)-1-[(3,4-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61137254
1-[(4-ethoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23607540

Frequently Asked Questions

What is the IUPAC name of 1-[(4-iodophenyl)carbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(4-iodophenyl)carbamoyl]azepane-2-carboxylic acid (CID 64561737) is 1-[(4-iodophenyl)carbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(4-iodophenyl)carbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(4-iodophenyl)carbamoyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)Nc1ccc(I)cc1.
What is the InChIKey of 1-[(4-iodophenyl)carbamoyl]azepane-2-carboxylic acid?
The InChIKey is WQYLNGIXTDYFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O3/c15-10-5-7-11(8-6-10)16-14(20)17-9-3-1-2-4-12(17)13(18)19/h5-8,12H,1-4,9H2,(H,16,20)(H,18,19).
What are the key properties of 1-[(4-iodophenyl)carbamoyl]azepane-2-carboxylic acid?
1-[(4-iodophenyl)carbamoyl]azepane-2-carboxylic acid has a molecular weight of 388.21 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-iodophenyl)carbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64561737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).