1-[2-(3,5-dimethylphenoxy)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea

C17H24N4O2 — CID 95290068

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
SMILESCc1cc(C)cc(OCCNC(=O)N[C@@H](C)Cn2ccnc2)c1
InChIInChI=1S/C17H24N4O2/c1-13-8-14(2)10-16(9-13)23-7-5-19-17(22)20-15(3)11-21-6-4-18-12-21/h4,6,8-10,12,15H,5,7,11H2,1-3H3,(H2,19,20,22)/t15-/m0/s1
InChIKeyXCNYVKLJGCRCMR-HNNXBMFYSA-N
MW316.41 g/mol
LogP2.27
Rot. Bonds7

About 1-[2-(3,5-dimethylphenoxy)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea

1-[2-(3,5-dimethylphenoxy)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea (PubChem CID 95290068) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
PubChem CID95290068
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
SMILESCc1cc(C)cc(OCCNC(=O)N[C@@H](C)Cn2ccnc2)c1
InChIInChI=1S/C17H24N4O2/c1-13-8-14(2)10-16(9-13)23-7-5-19-17(22)20-15(3)11-21-6-4-18-12-21/h4,6,8-10,12,15H,5,7,11H2,1-3H3,(H2,19,20,22)/t15-/m0/s1
InChIKeyXCNYVKLJGCRCMR-HNNXBMFYSA-N
XLogP2.27
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide
CID 94162041
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-methylbutan-2-yl)urea
CID 47386745
4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54957773
1-[(3-bromophenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
CID 95045519
3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54957826
1-[(2R)-1-imidazol-1-ylpropan-2-yl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea
CID 94178624
methyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate
CID 95574102
1-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]urea
CID 94871793
1-[(2-ethoxy-3-pyridinyl)methyl]-3-(1-imidazol-1-ylpropan-2-yl)urea
CID 51082871
1-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]urea
CID 95135852
1-[(2S)-1-imidazol-1-ylpropan-2-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]urea
CID 94683249
(2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid
CID 61480675

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea (CID 95290068) is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea is Cc1cc(C)cc(OCCNC(=O)N[C@@H](C)Cn2ccnc2)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea?
The InChIKey is XCNYVKLJGCRCMR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-13-8-14(2)10-16(9-13)23-7-5-19-17(22)20-15(3)11-21-6-4-18-12-21/h4,6,8-10,12,15H,5,7,11H2,1-3H3,(H2,19,20,22)/t15-/m0/s1.
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea?
1-[2-(3,5-dimethylphenoxy)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea has a molecular weight of 316.41 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea is sourced from PubChem (CID 95290068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).