3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea

C17H20FN3O2 — CID 96565783

IUPAC3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
SMILESCOc1cccc(F)c1[C@H](C)NC(=O)N(C)Cc1ccncc1
InChIInChI=1S/C17H20FN3O2/c1-12(16-14(18)5-4-6-15(16)23-3)20-17(22)21(2)11-13-7-9-19-10-8-13/h4-10,12H,11H2,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyCBDBHPCBCGIDMA-LBPRGKRZSA-N
MW317.36 g/mol
LogP3.13
Rot. Bonds5

About 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea

3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea (PubChem CID 96565783) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
PubChem CID96565783
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
SMILESCOc1cccc(F)c1[C@H](C)NC(=O)N(C)Cc1ccncc1
InChIInChI=1S/C17H20FN3O2/c1-12(16-14(18)5-4-6-15(16)23-3)20-17(22)21(2)11-13-7-9-19-10-8-13/h4-10,12H,11H2,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyCBDBHPCBCGIDMA-LBPRGKRZSA-N
XLogP3.13
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 71867837
1-(2-fluoro-6-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 112695110
3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-[(2S)-1-methylsulfanylpropan-2-yl]urea
CID 96565746
3-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119335125
3-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-methylbutanamide;hydrochloride
CID 120501620
(2R)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119335139
1-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3-(2-hydroxyethyl)urea
CID 111474132
1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea
CID 86999519
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119803793
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 113350949
5-[1-(2-fluoro-6-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 119138916
(2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 119335132

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea (CID 96565783) is 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea is COc1cccc(F)c1[C@H](C)NC(=O)N(C)Cc1ccncc1.
What is the InChIKey of 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The InChIKey is CBDBHPCBCGIDMA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-12(16-14(18)5-4-6-15(16)23-3)20-17(22)21(2)11-13-7-9-19-10-8-13/h4-10,12H,11H2,1-3H3,(H,20,22)/t12-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea has a molecular weight of 317.36 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 96565783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).