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

C26H31N5O4 — CID 10227510

IUPACN-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc2cc(CN3CCCCC3)ccc2n1C1CCC(O)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H31N5O4/c32-22-10-8-20(9-11-22)30-24-12-7-18(17-29-13-2-1-3-14-29)15-23(24)27-26(30)28-25(33)19-5-4-6-21(16-19)31(34)35/h4-7,12,15-16,20,22,32H,1-3,8-11,13-14,17H2,(H,27,28,33)
InChIKeyDGUFRRJUHIZTQE-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.66
Rot. Bonds6

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

N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide (PubChem CID 10227510) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide
PubChem CID10227510
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC NameN-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc2cc(CN3CCCCC3)ccc2n1C1CCC(O)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H31N5O4/c32-22-10-8-20(9-11-22)30-24-12-7-18(17-29-13-2-1-3-14-29)15-23(24)27-26(30)28-25(33)19-5-4-6-21(16-19)31(34)35/h4-7,12,15-16,20,22,32H,1-3,8-11,13-14,17H2,(H,27,28,33)
InChIKeyDGUFRRJUHIZTQE-UHFFFAOYSA-N
XLogP4.66
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.66
H-Bond Donors ≤ 52
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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Related Compounds

IRAK-1/4 inhibitor
CID 11983295
3-Nitro-N-[1-Phenyl-5-(Piperidin-1-Ylmethyl)-1h-Benzimidazol-2-Yl]benzamide
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N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 10142476
N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-nitrobenzamide
CID 10184123
N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide
CID 10278151
N-(1-(3-hydroxypropyl)-1H-benzo[d]imidazol-2-yl)-3-nitrobenzamide
CID 44412343
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 4982395
N-hydroxy-1-(3-hydroxypropyl)-2-phenethyl-1H-benzo[d]imidazole-5-carboxamide
CID 11382208
N-[5-fluoro-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-3-nitrobenzamide
CID 21899140
N-[1-[4-(2-hydroxyethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 21899142
ethyl 3-(2-(3-nitrobenzamido)-1H-benzo[d]imidazol-1-yl)propanoate
CID 44412174
N-(1-allyl-1H-benzo[d]imidazol-2-yl)-3-nitrobenzamide
CID 44412201

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide (CID 10227510) is N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide is O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1C1CCC(O)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide?
The InChIKey is DGUFRRJUHIZTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c32-22-10-8-20(9-11-22)30-24-12-7-18(17-29-13-2-1-3-14-29)15-23(24)27-26(30)28-25(33)19-5-4-6-21(16-19)31(34)35/h4-7,12,15-16,20,22,32H,1-3,8-11,13-14,17H2,(H,27,28,33).
What are the key properties of N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide?
N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide has a molecular weight of 477.57 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 10227510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).