(1S,3R,4R)-3-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;dihydrochloride

C17H25Cl3N4O2 — CID 155940267

IUPAC(1S,3R,4R)-3-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;dihydrochloride
SMILESCO[C@@H]1CC[C@H](C(=O)N(C)Cc2nc3ccc(Cl)cc3[nH]2)C[C@H]1N.Cl.Cl
InChIInChI=1S/C17H23ClN4O2.2ClH/c1-22(17(23)10-3-6-15(24-2)12(19)7-10)9-16-20-13-5-4-11(18)8-14(13)21-16;;/h4-5,8,10,12,15H,3,6-7,9,19H2,1-2H3,(H,20,21);2*1H/t10-,12+,15+;;/m0../s1
InChIKeyZSMFYPQMMNCRNV-UXOOGWSBSA-N
MW423.77 g/mol
LogP3.16
Rot. Bonds4

About (1S,3R,4R)-3-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;dihydrochloride

(1S,3R,4R)-3-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;dihydrochloride (PubChem CID 155940267) has the molecular formula C17H25Cl3N4O2 and a molecular weight of 423.77 g/mol. Its IUPAC name is (1S,3R,4R)-3-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(1S,3R,4R)-3-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;dihydrochloride
PubChem CID155940267
Molecular FormulaC17H25Cl3N4O2
Molecular Weight423.77 g/mol
Exact Mass422.10
IUPAC Name(1S,3R,4R)-3-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;dihydrochloride
SMILESCO[C@@H]1CC[C@H](C(=O)N(C)Cc2nc3ccc(Cl)cc3[nH]2)C[C@H]1N.Cl.Cl
InChIInChI=1S/C17H23ClN4O2.2ClH/c1-22(17(23)10-3-6-15(24-2)12(19)7-10)9-16-20-13-5-4-11(18)8-14(13)21-16;;/h4-5,8,10,12,15H,3,6-7,9,19H2,1-2H3,(H,20,21);2*1H/t10-,12+,15+;;/m0../s1
InChIKeyZSMFYPQMMNCRNV-UXOOGWSBSA-N
XLogP3.16
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.77
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;dihydrochloride?
The IUPAC name of (1S,3R,4R)-3-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;dihydrochloride (CID 155940267) is (1S,3R,4R)-3-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;dihydrochloride.
What is the SMILES notation for (1S,3R,4R)-3-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;dihydrochloride?
The canonical SMILES for (1S,3R,4R)-3-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;dihydrochloride is CO[C@@H]1CC[C@H](C(=O)N(C)Cc2nc3ccc(Cl)cc3[nH]2)C[C@H]1N.Cl.Cl.
What is the InChIKey of (1S,3R,4R)-3-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;dihydrochloride?
The InChIKey is ZSMFYPQMMNCRNV-UXOOGWSBSA-N. The full InChI is InChI=1S/C17H23ClN4O2.2ClH/c1-22(17(23)10-3-6-15(24-2)12(19)7-10)9-16-20-13-5-4-11(18)8-14(13)21-16;;/h4-5,8,10,12,15H,3,6-7,9,19H2,1-2H3,(H,20,21);2*1H/t10-,12+,15+;;/m0../s1.
What are the key properties of (1S,3R,4R)-3-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;dihydrochloride?
(1S,3R,4R)-3-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;dihydrochloride has a molecular weight of 423.77 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 155940267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).