1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea

C16H21FN4O2 — CID 94168627

IUPAC1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
SMILESCOc1ccc([C@H](C)NC(=O)N[C@@H](C)Cn2ccnc2)cc1F
InChIInChI=1S/C16H21FN4O2/c1-11(9-21-7-6-18-10-21)19-16(22)20-12(2)13-4-5-15(23-3)14(17)8-13/h4-8,10-12H,9H2,1-3H3,(H2,19,20,22)/t11-,12-/m0/s1
InChIKeyGPMJNEJSPBBPDZ-RYUDHWBXSA-N
MW320.37 g/mol
LogP2.48
Rot. Bonds6

About 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea

1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea (PubChem CID 94168627) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
PubChem CID94168627
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
SMILESCOc1ccc([C@H](C)NC(=O)N[C@@H](C)Cn2ccnc2)cc1F
InChIInChI=1S/C16H21FN4O2/c1-11(9-21-7-6-18-10-21)19-16(22)20-12(2)13-4-5-15(23-3)14(17)8-13/h4-8,10-12H,9H2,1-3H3,(H2,19,20,22)/t11-,12-/m0/s1
InChIKeyGPMJNEJSPBBPDZ-RYUDHWBXSA-N
XLogP2.48
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
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1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-hydroxypropan-2-yl)urea
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N-[1-(3,4-dimethoxyphenyl)ethyl]-1-imidazol-1-ylpropan-2-amine
CID 43749824
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-imidazol-1-ylbenzamide
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1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94168661
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-imidazol-1-ylpropan-2-amine
CID 43791944
N-(2-fluoroethyl)-2-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoylamino]propanamide
CID 119051460
(2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide
CID 124843702
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 94168500
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-pyridin-4-ylsulfanylacetamide
CID 31732418
2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]ethanol
CID 29039036
1-(1-imidazol-1-ylpropan-2-yl)-3-(1-pyridin-2-ylethyl)urea
CID 47220217

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea?
The IUPAC name of 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea (CID 94168627) is 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea?
The canonical SMILES for 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea is COc1ccc([C@H](C)NC(=O)N[C@@H](C)Cn2ccnc2)cc1F.
What is the InChIKey of 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea?
The InChIKey is GPMJNEJSPBBPDZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H21FN4O2/c1-11(9-21-7-6-18-10-21)19-16(22)20-12(2)13-4-5-15(23-3)14(17)8-13/h4-8,10-12H,9H2,1-3H3,(H2,19,20,22)/t11-,12-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea?
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea has a molecular weight of 320.37 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea is sourced from PubChem (CID 94168627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).