1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea

C16H27N3O2 — CID 111455276

IUPAC1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea
SMILESCc1cccnc1CNC(=O)NCC(C)(O)CCC(C)C
InChIInChI=1S/C16H27N3O2/c1-12(2)7-8-16(4,21)11-19-15(20)18-10-14-13(3)6-5-9-17-14/h5-6,9,12,21H,7-8,10-11H2,1-4H3,(H2,18,19,20)
InChIKeyBGHFXZIOTBQWBT-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.38
Rot. Bonds7

About 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea

1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea (PubChem CID 111455276) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea
PubChem CID111455276
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea
SMILESCc1cccnc1CNC(=O)NCC(C)(O)CCC(C)C
InChIInChI=1S/C16H27N3O2/c1-12(2)7-8-16(4,21)11-19-15(20)18-10-14-13(3)6-5-9-17-14/h5-6,9,12,21H,7-8,10-11H2,1-4H3,(H2,18,19,20)
InChIKeyBGHFXZIOTBQWBT-UHFFFAOYSA-N
XLogP2.38
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Butylphenyl)-3-(pyridin-2-ylmethyl)urea
CID 6466017
4-phenyl-N-(pyridin-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 16348523
1-(2,2-Dimethylpropyl)-3-hydroxy-3-({[(3-methyl-2-pyridinyl)methyl]amino}methyl)-2-piperidinone
CID 45202808
1-(Cyclobutylmethyl)-3-hydroxy-3-[[(3-methyl-2-pyridinyl)methylamino]methyl]piperidin-2-one
CID 45219637
1-(Cyclohexylmethyl)-3-hydroxy-3-({[(3-methyl-2-pyridinyl)methyl]amino}methyl)-2-piperidinone
CID 45226274
3-Ethyl-1-methyl-1-[phenyl(pyridin-2-yl)methyl]urea
CID 53536881
1-Ethyl-3-[(pyridin-2-ylmethylamino)methyl]piperidin-3-ol
CID 56730048
3-(2-Ethylbutyl)-1-methyl-1-(1-pyridin-2-ylethyl)urea
CID 56826825
1-(2-Hydroxy-2-methylpropyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea
CID 71866394
1-(4-Methoxy-4-methylpentan-2-yl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
CID 71926036
2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 72894294
1-[(1-Hydroxycyclopentyl)methyl]-3-(2-methyl-4-pyridinyl)urea
CID 84592677

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea?
The IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea (CID 111455276) is 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea?
The canonical SMILES for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea is Cc1cccnc1CNC(=O)NCC(C)(O)CCC(C)C.
What is the InChIKey of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea?
The InChIKey is BGHFXZIOTBQWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12(2)7-8-16(4,21)11-19-15(20)18-10-14-13(3)6-5-9-17-14/h5-6,9,12,21H,7-8,10-11H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea?
1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea has a molecular weight of 293.41 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea is sourced from PubChem (CID 111455276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).