N-[1-(4-hydroxycyclohexyl)-5-(hydroxymethyl)benzimidazol-2-yl]-3-nitrobenzamide

C21H22N4O5 — CID 70947961

IUPACN-[1-(4-hydroxycyclohexyl)-5-(hydroxymethyl)benzimidazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc2cc(CO)ccc2n1C1CCC(O)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N4O5/c26-12-13-4-9-19-18(10-13)22-21(24(19)15-5-7-17(27)8-6-15)23-20(28)14-2-1-3-16(11-14)25(29)30/h1-4,9-11,15,17,26-27H,5-8,12H2,(H,22,23,28)
InChIKeyVIOJCLCNONPCDS-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.17
Rot. Bonds5

About N-[1-(4-hydroxycyclohexyl)-5-(hydroxymethyl)benzimidazol-2-yl]-3-nitrobenzamide

N-[1-(4-hydroxycyclohexyl)-5-(hydroxymethyl)benzimidazol-2-yl]-3-nitrobenzamide (PubChem CID 70947961) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-[1-(4-hydroxycyclohexyl)-5-(hydroxymethyl)benzimidazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-hydroxycyclohexyl)-5-(hydroxymethyl)benzimidazol-2-yl]-3-nitrobenzamide
PubChem CID70947961
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC NameN-[1-(4-hydroxycyclohexyl)-5-(hydroxymethyl)benzimidazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc2cc(CO)ccc2n1C1CCC(O)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N4O5/c26-12-13-4-9-19-18(10-13)22-21(24(19)15-5-7-17(27)8-6-15)23-20(28)14-2-1-3-16(11-14)25(29)30/h1-4,9-11,15,17,26-27H,5-8,12H2,(H,22,23,28)
InChIKeyVIOJCLCNONPCDS-UHFFFAOYSA-N
XLogP3.17
TPSA130.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[1-(4-hydroxycyclohexyl)-5-(hydroxymethyl)benzimidazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-(4-hydroxycyclohexyl)-5-(hydroxymethyl)benzimidazol-2-yl]-3-nitrobenzamide (CID 70947961) is N-[1-(4-hydroxycyclohexyl)-5-(hydroxymethyl)benzimidazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(4-hydroxycyclohexyl)-5-(hydroxymethyl)benzimidazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(4-hydroxycyclohexyl)-5-(hydroxymethyl)benzimidazol-2-yl]-3-nitrobenzamide is O=C(Nc1nc2cc(CO)ccc2n1C1CCC(O)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(4-hydroxycyclohexyl)-5-(hydroxymethyl)benzimidazol-2-yl]-3-nitrobenzamide?
The InChIKey is VIOJCLCNONPCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c26-12-13-4-9-19-18(10-13)22-21(24(19)15-5-7-17(27)8-6-15)23-20(28)14-2-1-3-16(11-14)25(29)30/h1-4,9-11,15,17,26-27H,5-8,12H2,(H,22,23,28).
What are the key properties of N-[1-(4-hydroxycyclohexyl)-5-(hydroxymethyl)benzimidazol-2-yl]-3-nitrobenzamide?
N-[1-(4-hydroxycyclohexyl)-5-(hydroxymethyl)benzimidazol-2-yl]-3-nitrobenzamide has a molecular weight of 410.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxycyclohexyl)-5-(hydroxymethyl)benzimidazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 70947961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).