(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol

C21H27ClN4O4 — CID 69479628

IUPAC(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol
SMILESCC=C(OC1CCN(C[C@](C)(O)Cn2cc([N+](=O)[O-])nc2Cl)CC1)c1ccccc1
InChIInChI=1S/C21H27ClN4O4/c1-3-18(16-7-5-4-6-8-16)30-17-9-11-24(12-10-17)14-21(2,27)15-25-13-19(26(28)29)23-20(25)22/h3-8,13,17,27H,9-12,14-15H2,1-2H3/t21-/m0/s1
InChIKeyPDRBHVAIMDCHEO-NRFANRHFSA-N
MW434.92 g/mol
LogP3.74
Rot. Bonds8

About (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol

(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol (PubChem CID 69479628) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol
PubChem CID69479628
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC Name(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol
SMILESCC=C(OC1CCN(C[C@](C)(O)Cn2cc([N+](=O)[O-])nc2Cl)CC1)c1ccccc1
InChIInChI=1S/C21H27ClN4O4/c1-3-18(16-7-5-4-6-8-16)30-17-9-11-24(12-10-17)14-21(2,27)15-25-13-19(26(28)29)23-20(25)22/h3-8,13,17,27H,9-12,14-15H2,1-2H3/t21-/m0/s1
InChIKeyPDRBHVAIMDCHEO-NRFANRHFSA-N
XLogP3.74
TPSA93.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol (CID 69479628) is (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol is CC=C(OC1CCN(C[C@](C)(O)Cn2cc([N+](=O)[O-])nc2Cl)CC1)c1ccccc1.
What is the InChIKey of (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol?
The InChIKey is PDRBHVAIMDCHEO-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27ClN4O4/c1-3-18(16-7-5-4-6-8-16)30-17-9-11-24(12-10-17)14-21(2,27)15-25-13-19(26(28)29)23-20(25)22/h3-8,13,17,27H,9-12,14-15H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol?
(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol has a molecular weight of 434.92 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 69479628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).