1-[(2-methoxy-3-pyridinyl)methyl]-3-(3-methylbutyl)urea

C13H21N3O2 — CID 47164188

IUPAC1-[(2-methoxy-3-pyridinyl)methyl]-3-(3-methylbutyl)urea
SMILESCOc1ncccc1CNC(=O)NCCC(C)C
InChIInChI=1S/C13H21N3O2/c1-10(2)6-8-15-13(17)16-9-11-5-4-7-14-12(11)18-3/h4-5,7,10H,6,8-9H2,1-3H3,(H2,15,16,17)
InChIKeyQBSBTTHFLPICIQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.94
Rot. Bonds6

About 1-[(2-methoxy-3-pyridinyl)methyl]-3-(3-methylbutyl)urea

1-[(2-methoxy-3-pyridinyl)methyl]-3-(3-methylbutyl)urea (PubChem CID 47164188) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[(2-methoxy-3-pyridinyl)methyl]-3-(3-methylbutyl)urea.

Molecular Properties

Compound Name1-[(2-methoxy-3-pyridinyl)methyl]-3-(3-methylbutyl)urea
PubChem CID47164188
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[(2-methoxy-3-pyridinyl)methyl]-3-(3-methylbutyl)urea
SMILESCOc1ncccc1CNC(=O)NCCC(C)C
InChIInChI=1S/C13H21N3O2/c1-10(2)6-8-15-13(17)16-9-11-5-4-7-14-12(11)18-3/h4-5,7,10H,6,8-9H2,1-3H3,(H2,15,16,17)
InChIKeyQBSBTTHFLPICIQ-UHFFFAOYSA-N
XLogP1.94
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea
CID 53184866
3-[(2-methoxy-3-pyridinyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114898125
(2R)-2-amino-N-[(2-methoxy-3-pyridinyl)methyl]-3-methylbutanamide
CID 79012949
N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-(methylamino)propanamide
CID 79196113
2-ethoxy-N-[(2-methoxy-3-pyridinyl)methyl]propanamide
CID 47035760
1-[(2R)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea
CID 98718274
1-(3-methylbutyl)-3-(2-propan-2-yloxy-3-pyridinyl)urea
CID 112831617
1-[(2-methoxy-3-pyridinyl)methyl]-3-[(1R)-1-(5-methylfuran-2-yl)ethyl]urea
CID 94028469
1-(2-methoxy-3-pyridinyl)-N-(2-methylpropoxy)methanamine
CID 82714723
(2S)-2-butoxy-N-[(2-methoxy-3-pyridinyl)methyl]propanamide
CID 94795520
2-(azetidin-3-yl)-N-[(2-methoxy-3-pyridinyl)methyl]propanamide
CID 116675894
(2R)-2-butoxy-N-[(2-methoxy-3-pyridinyl)methyl]propanamide
CID 94795522

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-3-pyridinyl)methyl]-3-(3-methylbutyl)urea?
The IUPAC name of 1-[(2-methoxy-3-pyridinyl)methyl]-3-(3-methylbutyl)urea (CID 47164188) is 1-[(2-methoxy-3-pyridinyl)methyl]-3-(3-methylbutyl)urea.
What is the SMILES notation for 1-[(2-methoxy-3-pyridinyl)methyl]-3-(3-methylbutyl)urea?
The canonical SMILES for 1-[(2-methoxy-3-pyridinyl)methyl]-3-(3-methylbutyl)urea is COc1ncccc1CNC(=O)NCCC(C)C.
What is the InChIKey of 1-[(2-methoxy-3-pyridinyl)methyl]-3-(3-methylbutyl)urea?
The InChIKey is QBSBTTHFLPICIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10(2)6-8-15-13(17)16-9-11-5-4-7-14-12(11)18-3/h4-5,7,10H,6,8-9H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-[(2-methoxy-3-pyridinyl)methyl]-3-(3-methylbutyl)urea?
1-[(2-methoxy-3-pyridinyl)methyl]-3-(3-methylbutyl)urea has a molecular weight of 251.33 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-3-pyridinyl)methyl]-3-(3-methylbutyl)urea is sourced from PubChem (CID 47164188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).