1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea

C17H21N3O4 — CID 94055158

IUPAC1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea
SMILESCOc1cccc(Oc2ccc(CNC(=O)N[C@@H](C)CO)cn2)c1
InChIInChI=1S/C17H21N3O4/c1-12(11-21)20-17(22)19-10-13-6-7-16(18-9-13)24-15-5-3-4-14(8-15)23-2/h3-9,12,21H,10-11H2,1-2H3,(H2,19,20,22)/t12-/m0/s1
InChIKeyXXESHWPBTFALDA-LBPRGKRZSA-N
MW331.37 g/mol
LogP2.06
Rot. Bonds7

About 1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea

1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea (PubChem CID 94055158) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea
PubChem CID94055158
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea
SMILESCOc1cccc(Oc2ccc(CNC(=O)N[C@@H](C)CO)cn2)c1
InChIInChI=1S/C17H21N3O4/c1-12(11-21)20-17(22)19-10-13-6-7-16(18-9-13)24-15-5-3-4-14(8-15)23-2/h3-9,12,21H,10-11H2,1-2H3,(H2,19,20,22)/t12-/m0/s1
InChIKeyXXESHWPBTFALDA-LBPRGKRZSA-N
XLogP2.06
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea with MolForge

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Related Compounds

(2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride
CID 119847644
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)urea
CID 60610599
1-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119847608
2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylpropanamide;dihydrochloride
CID 119847596
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 55793737
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-(methylsulfanylmethyl)benzamide
CID 55800754
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178537
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110947930
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2,3-dimethylguanidine
CID 110916201
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 55800853
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55800855
5-chloro-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide
CID 55800565

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea (CID 94055158) is 1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea is COc1cccc(Oc2ccc(CNC(=O)N[C@@H](C)CO)cn2)c1.
What is the InChIKey of 1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea?
The InChIKey is XXESHWPBTFALDA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-12(11-21)20-17(22)19-10-13-6-7-16(18-9-13)24-15-5-3-4-14(8-15)23-2/h3-9,12,21H,10-11H2,1-2H3,(H2,19,20,22)/t12-/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea?
1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea has a molecular weight of 331.37 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 94055158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).