(1S,6R)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide;dihydrochloride

C18H27Cl2N5O — CID 154905048

IUPAC(1S,6R)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1c(CCNC(=O)N2[C@H]3CCNC[C@@H]2CC3)nc2ccccc21
InChIInChI=1S/C18H25N5O.2ClH/c1-22-16-5-3-2-4-15(16)21-17(22)9-11-20-18(24)23-13-6-7-14(23)12-19-10-8-13;;/h2-5,13-14,19H,6-12H2,1H3,(H,20,24);2*1H/t13-,14+;;/m1../s1
InChIKeyAHIOXHOBSZXGGN-BQFBZIMZSA-N
MW400.35 g/mol
LogP2.50
Rot. Bonds3

About (1S,6R)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide;dihydrochloride

(1S,6R)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide;dihydrochloride (PubChem CID 154905048) has the molecular formula C18H27Cl2N5O and a molecular weight of 400.35 g/mol. Its IUPAC name is (1S,6R)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(1S,6R)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide;dihydrochloride
PubChem CID154905048
Molecular FormulaC18H27Cl2N5O
Molecular Weight400.35 g/mol
Exact Mass399.16
IUPAC Name(1S,6R)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1c(CCNC(=O)N2[C@H]3CCNC[C@@H]2CC3)nc2ccccc21
InChIInChI=1S/C18H25N5O.2ClH/c1-22-16-5-3-2-4-15(16)21-17(22)9-11-20-18(24)23-13-6-7-14(23)12-19-10-8-13;;/h2-5,13-14,19H,6-12H2,1H3,(H,20,24);2*1H/t13-,14+;;/m1../s1
InChIKeyAHIOXHOBSZXGGN-BQFBZIMZSA-N
XLogP2.50
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-[(3R)-pyrrolidin-3-yl]benzamide
CID 95707440
N-[3-(1-methylbenzimidazol-2-yl)propyl]pyrrolidine-3-carboxamide
CID 119889963
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one
CID 74234254
2-(cyclopropylmethylsulfanyl)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 90648634
N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-(oxan-4-yl)propanamide
CID 91918229
N-[2-(1-methylbenzimidazol-2-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 110741853
4-[3-[2-(1-methylbenzimidazol-2-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid
CID 91943240
1-cyclopentyl-3-[2-(1-methylbenzimidazol-2-yl)ethyl]urea;formic acid
CID 154903685
1-tert-butyl-3-[2-(1-methylbenzimidazol-2-yl)ethyl]urea
CID 110747230
N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]piperidine-3-carboxamide
CID 119883596
phenyl N-[2-(1-methylbenzimidazol-2-yl)ethyl]carbamate
CID 110711959
1-methyl-2-(piperidin-4-ylmethyl)benzimidazole;hydrochloride
CID 171779762

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide;dihydrochloride?
The IUPAC name of (1S,6R)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide;dihydrochloride (CID 154905048) is (1S,6R)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide;dihydrochloride.
What is the SMILES notation for (1S,6R)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide;dihydrochloride?
The canonical SMILES for (1S,6R)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide;dihydrochloride is Cl.Cl.Cn1c(CCNC(=O)N2[C@H]3CCNC[C@@H]2CC3)nc2ccccc21.
What is the InChIKey of (1S,6R)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide;dihydrochloride?
The InChIKey is AHIOXHOBSZXGGN-BQFBZIMZSA-N. The full InChI is InChI=1S/C18H25N5O.2ClH/c1-22-16-5-3-2-4-15(16)21-17(22)9-11-20-18(24)23-13-6-7-14(23)12-19-10-8-13;;/h2-5,13-14,19H,6-12H2,1H3,(H,20,24);2*1H/t13-,14+;;/m1../s1.
What are the key properties of (1S,6R)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide;dihydrochloride?
(1S,6R)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide;dihydrochloride has a molecular weight of 400.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide;dihydrochloride is sourced from PubChem (CID 154905048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).