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

C25H29N5O5 — CID 127034834

IUPACN-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc2cc(CN3CCOCC3)ccc2n1C1CCC(O)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H29N5O5/c31-21-7-5-19(6-8-21)29-23-9-4-17(16-28-10-12-35-13-11-28)14-22(23)26-25(29)27-24(32)18-2-1-3-20(15-18)30(33)34/h1-4,9,14-15,19,21,31H,5-8,10-13,16H2,(H,26,27,32)
InChIKeyUQDHSSDRXVHHSY-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.51
Rot. Bonds6

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

N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide (PubChem CID 127034834) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide
PubChem CID127034834
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC NameN-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc2cc(CN3CCOCC3)ccc2n1C1CCC(O)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H29N5O5/c31-21-7-5-19(6-8-21)29-23-9-4-17(16-28-10-12-35-13-11-28)14-22(23)26-25(29)27-24(32)18-2-1-3-20(15-18)30(33)34/h1-4,9,14-15,19,21,31H,5-8,10-13,16H2,(H,26,27,32)
InChIKeyUQDHSSDRXVHHSY-UHFFFAOYSA-N
XLogP3.51
TPSA122.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(morpholin-4-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide (CID 127034834) is N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide is O=C(Nc1nc2cc(CN3CCOCC3)ccc2n1C1CCC(O)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide?
The InChIKey is UQDHSSDRXVHHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c31-21-7-5-19(6-8-21)29-23-9-4-17(16-28-10-12-35-13-11-28)14-22(23)26-25(29)27-24(32)18-2-1-3-20(15-18)30(33)34/h1-4,9,14-15,19,21,31H,5-8,10-13,16H2,(H,26,27,32).
What are the key properties of N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide?
N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide has a molecular weight of 479.54 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 127034834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).