trans-(1R,2R)-2-[methyl-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]amino]cyclohexan-1-ol

C18H24N4O3 — CID 124726680

IUPACtrans-(1R,2R)-2-[methyl-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]amino]cyclohexan-1-ol
SMILESCc1[nH]c(CN(C)[C@@H]2CCCC[C@H]2O)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H24N4O3/c1-12-18(13-6-5-7-14(10-13)22(24)25)20-17(19-12)11-21(2)15-8-3-4-9-16(15)23/h5-7,10,15-16,23H,3-4,8-9,11H2,1-2H3,(H,19,20)/t15-,16-/m1/s1
InChIKeyCILABTHQFNHAID-HZPDHXFCSA-N
MW344.42 g/mol
LogP3.03
Rot. Bonds5

About trans-(1R,2R)-2-[methyl-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[methyl-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]amino]cyclohexan-1-ol (PubChem CID 124726680) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is trans-(1R,2R)-2-[methyl-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[methyl-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]amino]cyclohexan-1-ol
PubChem CID124726680
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Nametrans-(1R,2R)-2-[methyl-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]amino]cyclohexan-1-ol
SMILESCc1[nH]c(CN(C)[C@@H]2CCCC[C@H]2O)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H24N4O3/c1-12-18(13-6-5-7-14(10-13)22(24)25)20-17(19-12)11-21(2)15-8-3-4-9-16(15)23/h5-7,10,15-16,23H,3-4,8-9,11H2,1-2H3,(H,19,20)/t15-,16-/m1/s1
InChIKeyCILABTHQFNHAID-HZPDHXFCSA-N
XLogP3.03
TPSA95.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[methyl-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[methyl-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]amino]cyclohexan-1-ol (CID 124726680) is trans-(1R,2R)-2-[methyl-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[methyl-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[methyl-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]amino]cyclohexan-1-ol is Cc1[nH]c(CN(C)[C@@H]2CCCC[C@H]2O)nc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of trans-(1R,2R)-2-[methyl-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]amino]cyclohexan-1-ol?
The InChIKey is CILABTHQFNHAID-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-12-18(13-6-5-7-14(10-13)22(24)25)20-17(19-12)11-21(2)15-8-3-4-9-16(15)23/h5-7,10,15-16,23H,3-4,8-9,11H2,1-2H3,(H,19,20)/t15-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[methyl-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[methyl-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]amino]cyclohexan-1-ol has a molecular weight of 344.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[methyl-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 124726680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).