1-(2,3-dimethylphenyl)-3-[(1R,2S)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C22H24N4O — CID 96542591

IUPAC1-(2,3-dimethylphenyl)-3-[(1R,2S)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCc1cccc(NC(=O)N[C@@H]2c3ccccc3CC[C@@H]2n2ccnc2)c1C
InChIInChI=1S/C22H24N4O/c1-15-6-5-9-19(16(15)2)24-22(27)25-21-18-8-4-3-7-17(18)10-11-20(21)26-13-12-23-14-26/h3-9,12-14,20-21H,10-11H2,1-2H3,(H2,24,25,27)/t20-,21+/m0/s1
InChIKeyVPBZYFHOLLYAKS-LEWJYISDSA-N
MW360.46 g/mol
LogP4.55
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-3-[(1R,2S)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-(2,3-dimethylphenyl)-3-[(1R,2S)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 96542591) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(1R,2S)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(1R,2S)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID96542591
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name1-(2,3-dimethylphenyl)-3-[(1R,2S)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCc1cccc(NC(=O)N[C@@H]2c3ccccc3CC[C@@H]2n2ccnc2)c1C
InChIInChI=1S/C22H24N4O/c1-15-6-5-9-19(16(15)2)24-22(27)25-21-18-8-4-3-7-17(18)10-11-20(21)26-13-12-23-14-26/h3-9,12-14,20-21H,10-11H2,1-2H3,(H2,24,25,27)/t20-,21+/m0/s1
InChIKeyVPBZYFHOLLYAKS-LEWJYISDSA-N
XLogP4.55
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(1R,2S)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(1R,2S)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 96542591) is 1-(2,3-dimethylphenyl)-3-[(1R,2S)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]urea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(1R,2S)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(1R,2S)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]urea is Cc1cccc(NC(=O)N[C@@H]2c3ccccc3CC[C@@H]2n2ccnc2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(1R,2S)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is VPBZYFHOLLYAKS-LEWJYISDSA-N. The full InChI is InChI=1S/C22H24N4O/c1-15-6-5-9-19(16(15)2)24-22(27)25-21-18-8-4-3-7-17(18)10-11-20(21)26-13-12-23-14-26/h3-9,12-14,20-21H,10-11H2,1-2H3,(H2,24,25,27)/t20-,21+/m0/s1.
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(1R,2S)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-(2,3-dimethylphenyl)-3-[(1R,2S)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 360.46 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(1R,2S)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 96542591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).