N-[(1S,3R)-3-aminocyclohexyl]-6-azido-N-ethyl-1H-benzimidazole-2-carboxamide

C16H21N7O — CID 135170863

IUPACN-[(1S,3R)-3-aminocyclohexyl]-6-azido-N-ethyl-1H-benzimidazole-2-carboxamide
SMILESCCN(C(=O)c1nc2ccc(N=[N+]=[N-])cc2[nH]1)[C@H]1CCC[C@@H](N)C1
InChIInChI=1S/C16H21N7O/c1-2-23(12-5-3-4-10(17)8-12)16(24)15-19-13-7-6-11(21-22-18)9-14(13)20-15/h6-7,9-10,12H,2-5,8,17H2,1H3,(H,19,20)/t10-,12+/m1/s1
InChIKeyDJPUXSMPKMSABL-PWSUYJOCSA-N
MW327.39 g/mol
LogP3.24
Rot. Bonds4

About N-[(1S,3R)-3-aminocyclohexyl]-6-azido-N-ethyl-1H-benzimidazole-2-carboxamide

N-[(1S,3R)-3-aminocyclohexyl]-6-azido-N-ethyl-1H-benzimidazole-2-carboxamide (PubChem CID 135170863) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is N-[(1S,3R)-3-aminocyclohexyl]-6-azido-N-ethyl-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-aminocyclohexyl]-6-azido-N-ethyl-1H-benzimidazole-2-carboxamide
PubChem CID135170863
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC NameN-[(1S,3R)-3-aminocyclohexyl]-6-azido-N-ethyl-1H-benzimidazole-2-carboxamide
SMILESCCN(C(=O)c1nc2ccc(N=[N+]=[N-])cc2[nH]1)[C@H]1CCC[C@@H](N)C1
InChIInChI=1S/C16H21N7O/c1-2-23(12-5-3-4-10(17)8-12)16(24)15-19-13-7-6-11(21-22-18)9-14(13)20-15/h6-7,9-10,12H,2-5,8,17H2,1H3,(H,19,20)/t10-,12+/m1/s1
InChIKeyDJPUXSMPKMSABL-PWSUYJOCSA-N
XLogP3.24
TPSA123.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-1H-benzimidazole-2-carboxamide
CID 135156790
6-azido-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
CID 135171103
N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
CID 135170985
6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
CID 135156911
N-[(1S,3R)-3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-N-ethyl-6-isocyano-1H-benzimidazole-2-carboxamide
CID 155602429
CID 174100463
CID 174100463
N-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
CID 170110901
N-[(1S)-3-(benzylamino)-3-methylcyclohexyl]-N-ethyl-6-methylsulfonyl-1H-benzimidazole-2-carboxamide
CID 170110390
N-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]-3-sulfanylcyclohexyl]-6-methyl-1H-benzimidazole-2-carboxamide
CID 170111487
N-(4-aminocyclohexyl)-N-ethyl-3H-benzimidazole-5-carboxamide
CID 79114771
methyl 2-[piperidin-4-yl(propyl)carbamoyl]-3H-benzimidazole-5-carboxylate
CID 91140815
N-ethyl-N-[(3R,5S)-5-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]oxan-3-yl]-1H-benzimidazole-2-carboxamide
CID 135156814

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-aminocyclohexyl]-6-azido-N-ethyl-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-[(1S,3R)-3-aminocyclohexyl]-6-azido-N-ethyl-1H-benzimidazole-2-carboxamide (CID 135170863) is N-[(1S,3R)-3-aminocyclohexyl]-6-azido-N-ethyl-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-aminocyclohexyl]-6-azido-N-ethyl-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-aminocyclohexyl]-6-azido-N-ethyl-1H-benzimidazole-2-carboxamide is CCN(C(=O)c1nc2ccc(N=[N+]=[N-])cc2[nH]1)[C@H]1CCC[C@@H](N)C1.
What is the InChIKey of N-[(1S,3R)-3-aminocyclohexyl]-6-azido-N-ethyl-1H-benzimidazole-2-carboxamide?
The InChIKey is DJPUXSMPKMSABL-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H21N7O/c1-2-23(12-5-3-4-10(17)8-12)16(24)15-19-13-7-6-11(21-22-18)9-14(13)20-15/h6-7,9-10,12H,2-5,8,17H2,1H3,(H,19,20)/t10-,12+/m1/s1.
What are the key properties of N-[(1S,3R)-3-aminocyclohexyl]-6-azido-N-ethyl-1H-benzimidazole-2-carboxamide?
N-[(1S,3R)-3-aminocyclohexyl]-6-azido-N-ethyl-1H-benzimidazole-2-carboxamide has a molecular weight of 327.39 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-aminocyclohexyl]-6-azido-N-ethyl-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 135170863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).