[2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid

C21H28N2O3 — CID 68919596

IUPAC[2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
SMILESCc1ccc(-c2c(CO)c(C)nc(CC(C)(C)C)c2CNC(=O)O)cc1
InChIInChI=1S/C21H28N2O3/c1-13-6-8-15(9-7-13)19-16(11-22-20(25)26)18(10-21(3,4)5)23-14(2)17(19)12-24/h6-9,22,24H,10-12H2,1-5H3,(H,25,26)
InChIKeyQZEXWZWNPKWIIN-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.21
Rot. Bonds5

About [2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid

[2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid (PubChem CID 68919596) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is [2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Name[2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
PubChem CID68919596
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name[2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
SMILESCc1ccc(-c2c(CO)c(C)nc(CC(C)(C)C)c2CNC(=O)O)cc1
InChIInChI=1S/C21H28N2O3/c1-13-6-8-15(9-7-13)19-16(11-22-20(25)26)18(10-21(3,4)5)23-14(2)17(19)12-24/h6-9,22,24H,10-12H2,1-5H3,(H,25,26)
InChIKeyQZEXWZWNPKWIIN-UHFFFAOYSA-N
XLogP4.21
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2,6-Diisopropyl-5-pentyl-4-p-tolyl-pyridin-3-yl)-methanol
CID 22004877
(5-Ethyl-2,6-diisopropyl-4-phenyl-pyridin-3-yl)-methanol
CID 22005111
2,6-Diisopropyl-3-hydroxymethyl-4-(4-isopropylphenyl)-5-pentylpyridine
CID 22005096
2,5,6-Triethyl-3-hydroxymethyl-4-phenylpyridine
CID 22005108
2,6-Diisopropyl-3-hydroxymethyl-4-(4-ethylphenyl)-5-pentylpyridine
CID 22005154
(2,6-Dimethyl-5-pentyl-4-phenyl-pyridin-3-yl)-methanol
CID 22005216
2,6-Diethyl-3-hydroxymethyl-4-phenyl-5-pentylpyridine
CID 22005295
N-[2-[3-(hydroxymethyl)-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]phenyl]acetamide
CID 44275042
(5-Ethyl-2,6-dimethyl-4-phenyl-pyridin-3-yl)-methanol
CID 44361161
[4-[3-(Butylaminomethyl)-4-fluorophenyl]-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol
CID 20647514
[4-(4-Fluorophenyl)-5-(methylaminomethyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol
CID 20647523
[5-[7-(Dimethylamino)heptyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol
CID 20647534

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid?
The IUPAC name of [2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid (CID 68919596) is [2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid.
What is the SMILES notation for [2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid?
The canonical SMILES for [2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid is Cc1ccc(-c2c(CO)c(C)nc(CC(C)(C)C)c2CNC(=O)O)cc1.
What is the InChIKey of [2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid?
The InChIKey is QZEXWZWNPKWIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-13-6-8-15(9-7-13)19-16(11-22-20(25)26)18(10-21(3,4)5)23-14(2)17(19)12-24/h6-9,22,24H,10-12H2,1-5H3,(H,25,26).
What are the key properties of [2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid?
[2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid has a molecular weight of 356.47 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 68919596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).