1-[(2-methoxy-4-pyridinyl)methyl]-3-(4-phenylbutan-2-yl)urea

C18H23N3O2 — CID 42891763

IUPAC1-[(2-methoxy-4-pyridinyl)methyl]-3-(4-phenylbutan-2-yl)urea
SMILESCOc1cc(CNC(=O)NC(C)CCc2ccccc2)ccn1
InChIInChI=1S/C18H23N3O2/c1-14(8-9-15-6-4-3-5-7-15)21-18(22)20-13-16-10-11-19-17(12-16)23-2/h3-7,10-12,14H,8-9,13H2,1-2H3,(H2,20,21,22)
InChIKeyQXUNQIOLHMSTDO-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.91
Rot. Bonds7

About 1-[(2-methoxy-4-pyridinyl)methyl]-3-(4-phenylbutan-2-yl)urea

1-[(2-methoxy-4-pyridinyl)methyl]-3-(4-phenylbutan-2-yl)urea (PubChem CID 42891763) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[(2-methoxy-4-pyridinyl)methyl]-3-(4-phenylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[(2-methoxy-4-pyridinyl)methyl]-3-(4-phenylbutan-2-yl)urea
PubChem CID42891763
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-[(2-methoxy-4-pyridinyl)methyl]-3-(4-phenylbutan-2-yl)urea
SMILESCOc1cc(CNC(=O)NC(C)CCc2ccccc2)ccn1
InChIInChI=1S/C18H23N3O2/c1-14(8-9-15-6-4-3-5-7-15)21-18(22)20-13-16-10-11-19-17(12-16)23-2/h3-7,10-12,14H,8-9,13H2,1-2H3,(H2,20,21,22)
InChIKeyQXUNQIOLHMSTDO-UHFFFAOYSA-N
XLogP2.91
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171902
N-[(2-methoxy-4-pyridinyl)methyl]-3-phenylpropanamide
CID 18167302
1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 42954515
(2R)-2-[(2-methoxy-4-pyridinyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 78919876
N-[1-[(2-methoxy-4-pyridinyl)methylamino]-1-oxopropan-2-yl]benzamide
CID 86919506
1-[cyclopropyl(phenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]urea
CID 43061406
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-4-pyridinyl)methyl]urea
CID 49480282
2-chloro-N-[(2R)-1-[(2-methoxy-4-pyridinyl)methylamino]-1-oxopropan-2-yl]benzamide
CID 25346113
2-[(2-methoxy-4-pyridinyl)methylamino]-N-pentan-2-ylacetamide
CID 62989363
2-[(2-methoxy-4-pyridinyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 55142287
1-[[(2-methoxy-4-pyridinyl)methylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446789
2-[(2-methoxy-4-pyridinyl)methylamino]-N-propan-2-ylacetamide
CID 62990968

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-4-pyridinyl)methyl]-3-(4-phenylbutan-2-yl)urea?
The IUPAC name of 1-[(2-methoxy-4-pyridinyl)methyl]-3-(4-phenylbutan-2-yl)urea (CID 42891763) is 1-[(2-methoxy-4-pyridinyl)methyl]-3-(4-phenylbutan-2-yl)urea.
What is the SMILES notation for 1-[(2-methoxy-4-pyridinyl)methyl]-3-(4-phenylbutan-2-yl)urea?
The canonical SMILES for 1-[(2-methoxy-4-pyridinyl)methyl]-3-(4-phenylbutan-2-yl)urea is COc1cc(CNC(=O)NC(C)CCc2ccccc2)ccn1.
What is the InChIKey of 1-[(2-methoxy-4-pyridinyl)methyl]-3-(4-phenylbutan-2-yl)urea?
The InChIKey is QXUNQIOLHMSTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-14(8-9-15-6-4-3-5-7-15)21-18(22)20-13-16-10-11-19-17(12-16)23-2/h3-7,10-12,14H,8-9,13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(2-methoxy-4-pyridinyl)methyl]-3-(4-phenylbutan-2-yl)urea?
1-[(2-methoxy-4-pyridinyl)methyl]-3-(4-phenylbutan-2-yl)urea has a molecular weight of 313.40 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-4-pyridinyl)methyl]-3-(4-phenylbutan-2-yl)urea is sourced from PubChem (CID 42891763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).