1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea

C20H25FN3O2+ — CID 2326049

IUPAC1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea
SMILESC[C@H](NC(=O)Nc1ccc(F)cc1)[C@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C20H24FN3O2/c1-15(22-20(25)23-18-9-7-17(21)8-10-18)19(16-5-3-2-4-6-16)24-11-13-26-14-12-24/h2-10,15,19H,11-14H2,1H3,(H2,22,23,25)/p+1/t15-,19+/m0/s1
InChIKeyCLGWVOMYYAXRGY-HNAYVOBHSA-O
MW358.44 g/mol
LogP1.99
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea

1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea (PubChem CID 2326049) has the molecular formula C20H25FN3O2+ and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea
PubChem CID2326049
Molecular FormulaC20H25FN3O2+
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea
SMILESC[C@H](NC(=O)Nc1ccc(F)cc1)[C@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C20H24FN3O2/c1-15(22-20(25)23-18-9-7-17(21)8-10-18)19(16-5-3-2-4-6-16)24-11-13-26-14-12-24/h2-10,15,19H,11-14H2,1H3,(H2,22,23,25)/p+1/t15-,19+/m0/s1
InChIKeyCLGWVOMYYAXRGY-HNAYVOBHSA-O
XLogP1.99
TPSA54.80 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylurea
CID 2325919
2-(2,4-difluorophenyl)sulfanyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide
CID 8771179
1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149819
1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656636
1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8696323
1-(4-chlorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]urea
CID 7111012
4-chloro-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]benzamide
CID 2328030
1-(4-ethoxyphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656522
1-(4-ethoxyphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656513
2-cyclopentyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide
CID 2510636
5-methyl-N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiophene-2-carboxamide
CID 2510663
5-methyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiophene-2-carboxamide
CID 2510659

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea (CID 2326049) is 1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea is C[C@H](NC(=O)Nc1ccc(F)cc1)[C@H](c1ccccc1)[NH+]1CCOCC1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea?
The InChIKey is CLGWVOMYYAXRGY-HNAYVOBHSA-O. The full InChI is InChI=1S/C20H24FN3O2/c1-15(22-20(25)23-18-9-7-17(21)8-10-18)19(16-5-3-2-4-6-16)24-11-13-26-14-12-24/h2-10,15,19H,11-14H2,1H3,(H2,22,23,25)/p+1/t15-,19+/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea?
1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea has a molecular weight of 358.44 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea is sourced from PubChem (CID 2326049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).