1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(2-methoxy-5-nitrophenyl)urea

C17H23N5O4 — CID 94102406

IUPAC1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)N[C@H](Cn1ccnc1)C(C)(C)C
InChIInChI=1S/C17H23N5O4/c1-17(2,3)15(10-21-8-7-18-11-21)20-16(23)19-13-9-12(22(24)25)5-6-14(13)26-4/h5-9,11,15H,10H2,1-4H3,(H2,19,20,23)/t15-/m1/s1
InChIKeyLPRBUJNTFRUYAC-OAHLLOKOSA-N
MW361.40 g/mol
LogP3.04
Rot. Bonds6

About 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(2-methoxy-5-nitrophenyl)urea

1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(2-methoxy-5-nitrophenyl)urea (PubChem CID 94102406) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(2-methoxy-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(2-methoxy-5-nitrophenyl)urea
PubChem CID94102406
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)N[C@H](Cn1ccnc1)C(C)(C)C
InChIInChI=1S/C17H23N5O4/c1-17(2,3)15(10-21-8-7-18-11-21)20-16(23)19-13-9-12(22(24)25)5-6-14(13)26-4/h5-9,11,15H,10H2,1-4H3,(H2,19,20,23)/t15-/m1/s1
InChIKeyLPRBUJNTFRUYAC-OAHLLOKOSA-N
XLogP3.04
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-imidazol-1-ylpropylamino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 17066757
3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 61195522
N-(2-fluoroethyl)-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanamide
CID 122157662
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 8933751
6-imidazol-1-yl-N-(2-methoxy-5-nitrophenyl)pyridazine-3-carboxamide
CID 121114108
1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 47031768
1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 19259031
N-(2-methoxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949950
1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea
CID 108869061
1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea
CID 97282072
2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 66165701

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(2-methoxy-5-nitrophenyl)urea?
The IUPAC name of 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(2-methoxy-5-nitrophenyl)urea (CID 94102406) is 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(2-methoxy-5-nitrophenyl)urea.
What is the SMILES notation for 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(2-methoxy-5-nitrophenyl)urea?
The canonical SMILES for 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(2-methoxy-5-nitrophenyl)urea is COc1ccc([N+](=O)[O-])cc1NC(=O)N[C@H](Cn1ccnc1)C(C)(C)C.
What is the InChIKey of 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(2-methoxy-5-nitrophenyl)urea?
The InChIKey is LPRBUJNTFRUYAC-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-17(2,3)15(10-21-8-7-18-11-21)20-16(23)19-13-9-12(22(24)25)5-6-14(13)26-4/h5-9,11,15H,10H2,1-4H3,(H2,19,20,23)/t15-/m1/s1.
What are the key properties of 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(2-methoxy-5-nitrophenyl)urea?
1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(2-methoxy-5-nitrophenyl)urea has a molecular weight of 361.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(2-methoxy-5-nitrophenyl)urea is sourced from PubChem (CID 94102406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).