N-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide

C26H29N5O4 — CID 170110901

IUPACN-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
SMILESC#CCOc1ccc(CNC2CCCC(N(CC)C(=O)c3nc4ccc([N+](=O)[O-])cc4[nH]3)C2)cc1
InChIInChI=1S/C26H29N5O4/c1-3-14-35-22-11-8-18(9-12-22)17-27-19-6-5-7-20(15-19)30(4-2)26(32)25-28-23-13-10-21(31(33)34)16-24(23)29-25/h1,8-13,16,19-20,27H,4-7,14-15,17H2,2H3,(H,28,29)
InChIKeyKAPXQQYDTKKYGA-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.05
Rot. Bonds9

About N-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide

N-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide (PubChem CID 170110901) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
PubChem CID170110901
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC NameN-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
SMILESC#CCOc1ccc(CNC2CCCC(N(CC)C(=O)c3nc4ccc([N+](=O)[O-])cc4[nH]3)C2)cc1
InChIInChI=1S/C26H29N5O4/c1-3-14-35-22-11-8-18(9-12-22)17-27-19-6-5-7-20(15-19)30(4-2)26(32)25-28-23-13-10-21(31(33)34)16-24(23)29-25/h1,8-13,16,19-20,27H,4-7,14-15,17H2,2H3,(H,28,29)
InChIKeyKAPXQQYDTKKYGA-UHFFFAOYSA-N
XLogP4.05
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide (CID 170110901) is N-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide is C#CCOc1ccc(CNC2CCCC(N(CC)C(=O)c3nc4ccc([N+](=O)[O-])cc4[nH]3)C2)cc1.
What is the InChIKey of N-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide?
The InChIKey is KAPXQQYDTKKYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-3-14-35-22-11-8-18(9-12-22)17-27-19-6-5-7-20(15-19)30(4-2)26(32)25-28-23-13-10-21(31(33)34)16-24(23)29-25/h1,8-13,16,19-20,27H,4-7,14-15,17H2,2H3,(H,28,29).
What are the key properties of N-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide?
N-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 170110901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).