3-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea

C19H27N3O2 — CID 122568421

IUPAC3-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea
SMILESCc1ccc(CN(C)C(=O)NC(CC(C)(C)C)c2cccnc2)o1
InChIInChI=1S/C19H27N3O2/c1-14-8-9-16(24-14)13-22(5)18(23)21-17(11-19(2,3)4)15-7-6-10-20-12-15/h6-10,12,17H,11,13H2,1-5H3,(H,21,23)
InChIKeyXSWBXYHRNIZDNN-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.30
Rot. Bonds5

About 3-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea

3-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea (PubChem CID 122568421) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea.

Molecular Properties

Compound Name3-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea
PubChem CID122568421
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name3-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea
SMILESCc1ccc(CN(C)C(=O)NC(CC(C)(C)C)c2cccnc2)o1
InChIInChI=1S/C19H27N3O2/c1-14-8-9-16(24-14)13-22(5)18(23)21-17(11-19(2,3)4)15-7-6-10-20-12-15/h6-10,12,17H,11,13H2,1-5H3,(H,21,23)
InChIKeyXSWBXYHRNIZDNN-UHFFFAOYSA-N
XLogP4.30
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea with MolForge

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Related Compounds

3-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]-1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]urea
CID 125438272
(2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid
CID 78967844
1-methyl-1-(pyridin-3-ylmethyl)-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
CID 97340927
N-(3,3-dimethyl-1-pyridin-3-ylbutyl)-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 122572746
1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-[1-(5-methyl-1H-imidazol-2-yl)ethyl]urea
CID 122558868
N-(3,3-dimethyl-1-pyridin-3-ylbutyl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide
CID 91834910
6-cyano-N-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]pyridine-3-carboxamide
CID 124844888
6-cyano-N-(3,3-dimethyl-1-pyridin-3-ylbutyl)pyridine-3-carboxamide
CID 91840095
N-[(1R)-3,3-dimethyl-1-pyridin-3-ylbutyl]-5-methyl-1,3,4-oxadiazol-2-amine
CID 97192507
1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(3-methyl-1-pyridin-3-ylbutyl)urea
CID 122566896
3-[(1R)-1-(4-fluorophenyl)-3,3-dimethylbutyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
CID 94117105
1-[[(1R)-3,3-dimethyl-1-pyridin-3-ylbutyl]carbamoylamino]-N-methylcyclohexane-1-carboxamide
CID 125443026

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea?
The IUPAC name of 3-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea (CID 122568421) is 3-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea.
What is the SMILES notation for 3-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea?
The canonical SMILES for 3-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea is Cc1ccc(CN(C)C(=O)NC(CC(C)(C)C)c2cccnc2)o1.
What is the InChIKey of 3-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea?
The InChIKey is XSWBXYHRNIZDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-14-8-9-16(24-14)13-22(5)18(23)21-17(11-19(2,3)4)15-7-6-10-20-12-15/h6-10,12,17H,11,13H2,1-5H3,(H,21,23).
What are the key properties of 3-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea?
3-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea has a molecular weight of 329.44 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea is sourced from PubChem (CID 122568421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).