[1-[3-(3,5-dimethylphenyl)-5-iodo-4-pyridinyl]piperidin-4-yl]carbamic acid

C19H22IN3O2 — CID 118057729

IUPAC[1-[3-(3,5-dimethylphenyl)-5-iodo-4-pyridinyl]piperidin-4-yl]carbamic acid
SMILESCc1cc(C)cc(-c2cncc(I)c2N2CCC(NC(=O)O)CC2)c1
InChIInChI=1S/C19H22IN3O2/c1-12-7-13(2)9-14(8-12)16-10-21-11-17(20)18(16)23-5-3-15(4-6-23)22-19(24)25/h7-11,15,22H,3-6H2,1-2H3,(H,24,25)
InChIKeyQRFBULHBUIZUBE-UHFFFAOYSA-N
MW451.31 g/mol
LogP4.21
Rot. Bonds3

About [1-[3-(3,5-dimethylphenyl)-5-iodo-4-pyridinyl]piperidin-4-yl]carbamic acid

[1-[3-(3,5-dimethylphenyl)-5-iodo-4-pyridinyl]piperidin-4-yl]carbamic acid (PubChem CID 118057729) has the molecular formula C19H22IN3O2 and a molecular weight of 451.31 g/mol. Its IUPAC name is [1-[3-(3,5-dimethylphenyl)-5-iodo-4-pyridinyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[3-(3,5-dimethylphenyl)-5-iodo-4-pyridinyl]piperidin-4-yl]carbamic acid
PubChem CID118057729
Molecular FormulaC19H22IN3O2
Molecular Weight451.31 g/mol
Exact Mass451.08
IUPAC Name[1-[3-(3,5-dimethylphenyl)-5-iodo-4-pyridinyl]piperidin-4-yl]carbamic acid
SMILESCc1cc(C)cc(-c2cncc(I)c2N2CCC(NC(=O)O)CC2)c1
InChIInChI=1S/C19H22IN3O2/c1-12-7-13(2)9-14(8-12)16-10-21-11-17(20)18(16)23-5-3-15(4-6-23)22-19(24)25/h7-11,15,22H,3-6H2,1-2H3,(H,24,25)
InChIKeyQRFBULHBUIZUBE-UHFFFAOYSA-N
XLogP4.21
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 54.21
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

[1-[3-(3,5-dimethylphenyl)-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]piperidin-4-yl]carbamic acid
CID 118057660
tert-butyl N-[1-[3-(3,5-dimethylphenyl)-5-(hydroxymethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 118057666
tert-butyl N-[1-[3-(benzamidocarbamoyl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 140684119
N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-1,3-oxazole-4-carboxamide
CID 118057618
[1-[3-amino-5-(3,5-dimethylphenyl)-4-pyridinyl]-4-hydroxypiperidin-4-yl]methylcarbamic acid
CID 118057907
N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-5-methylsulfonylthiophene-2-carboxamide
CID 118057726
4-(4-aminopiperidin-1-yl)-N-(3,5-dimethylphenyl)-5-(3-methylphenyl)pyridine-3-carboxamide
CID 118057638
1-[3-(3,5-dimethylphenyl)-5-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 118057586
1-[3-(3,5-dimethylphenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 164623072
[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid
CID 67244637
[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]carbamic acid
CID 166708160
tert-butyl N-[1-[2-chloro-3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 176911277

Frequently Asked Questions

What is the IUPAC name of [1-[3-(3,5-dimethylphenyl)-5-iodo-4-pyridinyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[3-(3,5-dimethylphenyl)-5-iodo-4-pyridinyl]piperidin-4-yl]carbamic acid (CID 118057729) is [1-[3-(3,5-dimethylphenyl)-5-iodo-4-pyridinyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[3-(3,5-dimethylphenyl)-5-iodo-4-pyridinyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[3-(3,5-dimethylphenyl)-5-iodo-4-pyridinyl]piperidin-4-yl]carbamic acid is Cc1cc(C)cc(-c2cncc(I)c2N2CCC(NC(=O)O)CC2)c1.
What is the InChIKey of [1-[3-(3,5-dimethylphenyl)-5-iodo-4-pyridinyl]piperidin-4-yl]carbamic acid?
The InChIKey is QRFBULHBUIZUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22IN3O2/c1-12-7-13(2)9-14(8-12)16-10-21-11-17(20)18(16)23-5-3-15(4-6-23)22-19(24)25/h7-11,15,22H,3-6H2,1-2H3,(H,24,25).
What are the key properties of [1-[3-(3,5-dimethylphenyl)-5-iodo-4-pyridinyl]piperidin-4-yl]carbamic acid?
[1-[3-(3,5-dimethylphenyl)-5-iodo-4-pyridinyl]piperidin-4-yl]carbamic acid has a molecular weight of 451.31 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3,5-dimethylphenyl)-5-iodo-4-pyridinyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 118057729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).