6-azido-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide

C26H29N7O2 — CID 135171103

IUPAC6-azido-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
SMILESC#CCOc1cccc(CN[C@@H]2CCC[C@H](N(CC)C(=O)c3nc4ccc(N=[N+]=[N-])cc4[nH]3)C2)c1
InChIInChI=1S/C26H29N7O2/c1-3-13-35-22-10-5-7-18(14-22)17-28-19-8-6-9-21(15-19)33(4-2)26(34)25-29-23-12-11-20(31-32-27)16-24(23)30-25/h1,5,7,10-12,14,16,19,21,28H,4,6,8-9,13,15,17H2,2H3,(H,29,30)/t19-,21+/m1/s1
InChIKeyAJHLVRXGIVINDK-CTNGQTDRSA-N
MW471.57 g/mol
LogP5.08
Rot. Bonds9

About 6-azido-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide

6-azido-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide (PubChem CID 135171103) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 6-azido-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound Name6-azido-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
PubChem CID135171103
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name6-azido-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
SMILESC#CCOc1cccc(CN[C@@H]2CCC[C@H](N(CC)C(=O)c3nc4ccc(N=[N+]=[N-])cc4[nH]3)C2)c1
InChIInChI=1S/C26H29N7O2/c1-3-13-35-22-10-5-7-18(14-22)17-28-19-8-6-9-21(15-19)33(4-2)26(34)25-29-23-12-11-20(31-32-27)16-24(23)30-25/h1,5,7,10-12,14,16,19,21,28H,4,6,8-9,13,15,17H2,2H3,(H,29,30)/t19-,21+/m1/s1
InChIKeyAJHLVRXGIVINDK-CTNGQTDRSA-N
XLogP5.08
TPSA119.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
CID 135156911
N-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
CID 170110901
N-[(1S,3R)-3-aminocyclohexyl]-6-azido-N-ethyl-1H-benzimidazole-2-carboxamide
CID 135170863
N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
CID 135170985
N-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 155077096
4-amino-N-ethyl-N-[3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohex-3-en-1-yl]-1H-benzimidazole-2-carboxamide
CID 170110753
N-[(1S,3R)-3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-N-ethyl-6-isocyano-1H-benzimidazole-2-carboxamide
CID 155602429
N-ethyl-N-[3-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135170971
N-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 170113162
N-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135156924
N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine
CID 94074251
N-ethyl-N-[(1S)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135171023

Frequently Asked Questions

What is the IUPAC name of 6-azido-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of 6-azido-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide (CID 135171103) is 6-azido-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for 6-azido-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for 6-azido-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide is C#CCOc1cccc(CN[C@@H]2CCC[C@H](N(CC)C(=O)c3nc4ccc(N=[N+]=[N-])cc4[nH]3)C2)c1.
What is the InChIKey of 6-azido-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide?
The InChIKey is AJHLVRXGIVINDK-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-3-13-35-22-10-5-7-18(14-22)17-28-19-8-6-9-21(15-19)33(4-2)26(34)25-29-23-12-11-20(31-32-27)16-24(23)30-25/h1,5,7,10-12,14,16,19,21,28H,4,6,8-9,13,15,17H2,2H3,(H,29,30)/t19-,21+/m1/s1.
What are the key properties of 6-azido-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide?
6-azido-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide has a molecular weight of 471.57 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 135171103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).