1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea

C16H23F2N3O2 — CID 99638302

IUPAC1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea
SMILESC[C@H](NC(=O)NCCCN1CCOCC1)c1ccc(F)cc1F
InChIInChI=1S/C16H23F2N3O2/c1-12(14-4-3-13(17)11-15(14)18)20-16(22)19-5-2-6-21-7-9-23-10-8-21/h3-4,11-12H,2,5-10H2,1H3,(H2,19,20,22)/t12-/m0/s1
InChIKeyBZFDSUFUZOBKBE-LBPRGKRZSA-N
MW327.38 g/mol
LogP2.05
Rot. Bonds6

About 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea

1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea (PubChem CID 99638302) has the molecular formula C16H23F2N3O2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea
PubChem CID99638302
Molecular FormulaC16H23F2N3O2
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea
SMILESC[C@H](NC(=O)NCCCN1CCOCC1)c1ccc(F)cc1F
InChIInChI=1S/C16H23F2N3O2/c1-12(14-4-3-13(17)11-15(14)18)20-16(22)19-5-2-6-21-7-9-23-10-8-21/h3-4,11-12H,2,5-10H2,1H3,(H2,19,20,22)/t12-/m0/s1
InChIKeyBZFDSUFUZOBKBE-LBPRGKRZSA-N
XLogP2.05
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111323785
1-(2,4-difluorophenyl)-N-(2-morpholin-4-ylethyl)ethanamine
CID 43178928
4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 115745095
1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111323690
(E)-3-(2,4-difluorophenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 90264836
(2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)butanoic acid
CID 7529272
2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethanone
CID 112796891
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 94027153
1-[1-(2,4-difluorophenyl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936421
1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8657952
(2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid
CID 61196351
N-(3-morpholin-4-ylpropyl)-2-propan-2-ylbenzamide
CID 143519809

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea (CID 99638302) is 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea is C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc(F)cc1F.
What is the InChIKey of 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea?
The InChIKey is BZFDSUFUZOBKBE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23F2N3O2/c1-12(14-4-3-13(17)11-15(14)18)20-16(22)19-5-2-6-21-7-9-23-10-8-21/h3-4,11-12H,2,5-10H2,1H3,(H2,19,20,22)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea?
1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea has a molecular weight of 327.38 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 99638302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).