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

C27H33N5O4 — CID 10278151

IUPACN-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc2cc(CN3CCCCC3)ccc2n1C1CCC(CO)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H33N5O4/c33-18-19-7-10-22(11-8-19)31-25-12-9-20(17-30-13-2-1-3-14-30)15-24(25)28-27(31)29-26(34)21-5-4-6-23(16-21)32(35)36/h4-6,9,12,15-16,19,22,33H,1-3,7-8,10-11,13-14,17-18H2,(H,28,29,34)
InChIKeyQPKFIZDVDMZSPR-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.91
Rot. Bonds7

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

N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide (PubChem CID 10278151) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide
PubChem CID10278151
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC NameN-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc2cc(CN3CCCCC3)ccc2n1C1CCC(CO)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H33N5O4/c33-18-19-7-10-22(11-8-19)31-25-12-9-20(17-30-13-2-1-3-14-30)15-24(25)28-27(31)29-26(34)21-5-4-6-23(16-21)32(35)36/h4-6,9,12,15-16,19,22,33H,1-3,7-8,10-11,13-14,17-18H2,(H,28,29,34)
InChIKeyQPKFIZDVDMZSPR-UHFFFAOYSA-N
XLogP4.91
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.91
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide (CID 10278151) is N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide is O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1C1CCC(CO)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide?
The InChIKey is QPKFIZDVDMZSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c33-18-19-7-10-22(11-8-19)31-25-12-9-20(17-30-13-2-1-3-14-30)15-24(25)28-27(31)29-26(34)21-5-4-6-23(16-21)32(35)36/h4-6,9,12,15-16,19,22,33H,1-3,7-8,10-11,13-14,17-18H2,(H,28,29,34).
What are the key properties of N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide?
N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide has a molecular weight of 491.59 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 10278151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).