3-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea

C20H27N3O2 — CID 125436932

IUPAC3-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea
SMILESCC[C@@H](C)Oc1cccc(CNC(=O)N(C)Cc2ccncc2C)c1
InChIInChI=1S/C20H27N3O2/c1-5-16(3)25-19-8-6-7-17(11-19)13-22-20(24)23(4)14-18-9-10-21-12-15(18)2/h6-12,16H,5,13-14H2,1-4H3,(H,22,24)/t16-/m1/s1
InChIKeyQYSLSIIIXMNNPH-MRXNPFEDSA-N
MW341.46 g/mol
LogP3.91
Rot. Bonds7

About 3-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea

3-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea (PubChem CID 125436932) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name3-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea
PubChem CID125436932
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name3-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea
SMILESCC[C@@H](C)Oc1cccc(CNC(=O)N(C)Cc2ccncc2C)c1
InChIInChI=1S/C20H27N3O2/c1-5-16(3)25-19-8-6-7-17(11-19)13-22-20(24)23(4)14-18-9-10-21-12-15(18)2/h6-12,16H,5,13-14H2,1-4H3,(H,22,24)/t16-/m1/s1
InChIKeyQYSLSIIIXMNNPH-MRXNPFEDSA-N
XLogP3.91
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea with MolForge

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Related Compounds

N-[(3-butan-2-yloxyphenyl)methyl]ethanamine
CID 43278347
N-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-2-[carbamoyl(methyl)amino]acetamide
CID 126442109
3-[(3-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)urea
CID 86999385
1-[(3-butan-2-yloxyphenyl)methylamino]propan-2-ol
CID 54849301
1-[(2-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-methylurea
CID 38148280
3-[(2-butan-2-yloxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122009244
3-[(3-methoxyphenyl)methyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 27517905
N-[(3-butan-2-yloxyphenyl)methyl]butan-2-amine
CID 54849222
1-[[3-[(2S)-butan-2-yl]oxyphenyl]methyl]-3-cyclobutylurea
CID 125437513
1-[(3-butan-2-yloxyphenyl)methyl]-3-cyclobutylurea
CID 122559038
3-[[3-(difluoromethoxy)phenyl]methyl]-1-(furan-2-ylmethyl)-1-methylurea
CID 49480441
N-[(3-butan-2-yloxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 54849186

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea?
The IUPAC name of 3-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea (CID 125436932) is 3-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 3-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea?
The canonical SMILES for 3-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea is CC[C@@H](C)Oc1cccc(CNC(=O)N(C)Cc2ccncc2C)c1.
What is the InChIKey of 3-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea?
The InChIKey is QYSLSIIIXMNNPH-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-5-16(3)25-19-8-6-7-17(11-19)13-22-20(24)23(4)14-18-9-10-21-12-15(18)2/h6-12,16H,5,13-14H2,1-4H3,(H,22,24)/t16-/m1/s1.
What are the key properties of 3-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea?
3-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea has a molecular weight of 341.46 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 125436932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).