1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea

C17H24N4O2 — CID 93233544

IUPAC1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@H](Cn2ccnc2)C(C)(C)C)cc1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)15(11-21-10-9-18-12-21)20-16(22)19-13-5-7-14(23-4)8-6-13/h5-10,12,15H,11H2,1-4H3,(H2,19,20,22)/t15-/m1/s1
InChIKeyCCJDKVQGKQNHGC-OAHLLOKOSA-N
MW316.41 g/mol
LogP3.13
Rot. Bonds5

About 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea

1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea (PubChem CID 93233544) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea
PubChem CID93233544
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@H](Cn2ccnc2)C(C)(C)C)cc1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)15(11-21-10-9-18-12-21)20-16(22)19-13-5-7-14(23-4)8-6-13/h5-10,12,15H,11H2,1-4H3,(H2,19,20,22)/t15-/m1/s1
InChIKeyCCJDKVQGKQNHGC-OAHLLOKOSA-N
XLogP3.13
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylphenyl)-3-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)urea
CID 72941380
1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 97455492
1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea
CID 97282072
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea
CID 125167700
4-[[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]carbamoylamino]-N-(1,3-thiazol-2-yl)benzamide
CID 94825715
N-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide
CID 92613561
N-[4-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamoylamino]-2-methoxyphenyl]pyridine-3-carboxamide
CID 51118182
N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-7-methoxy-2-methylquinoline-4-carboxamide
CID 131905635
1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(2-methoxy-5-nitrophenyl)urea
CID 94102406
N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-methoxy-2-methylpropanamide
CID 103028936
methyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate
CID 95574102
1-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 118778636

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea (CID 93233544) is 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N[C@H](Cn2ccnc2)C(C)(C)C)cc1.
What is the InChIKey of 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is CCJDKVQGKQNHGC-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)15(11-21-10-9-18-12-21)20-16(22)19-13-5-7-14(23-4)8-6-13/h5-10,12,15H,11H2,1-4H3,(H2,19,20,22)/t15-/m1/s1.
What are the key properties of 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea?
1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 316.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 93233544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).