N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride

C23H26ClN3O3 — CID 68552815

IUPACN-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
SMILESCl.Cn1c([C@H]2CCC[C@@H](NC(=O)c3ccc4c(c3)OCCO4)C2)nc2ccccc21
InChIInChI=1S/C23H25N3O3.ClH/c1-26-19-8-3-2-7-18(19)25-22(26)15-5-4-6-17(13-15)24-23(27)16-9-10-20-21(14-16)29-12-11-28-20;/h2-3,7-10,14-15,17H,4-6,11-13H2,1H3,(H,24,27);1H/t15-,17+;/m0./s1
InChIKeyIUVDWEINZCNHCK-KPVRICSOSA-N
MW427.93 g/mol
LogP4.22
Rot. Bonds3

About N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride

N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride (PubChem CID 68552815) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
PubChem CID68552815
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC NameN-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
SMILESCl.Cn1c([C@H]2CCC[C@@H](NC(=O)c3ccc4c(c3)OCCO4)C2)nc2ccccc21
InChIInChI=1S/C23H25N3O3.ClH/c1-26-19-8-3-2-7-18(19)25-22(26)15-5-4-6-17(13-15)24-23(27)16-9-10-20-21(14-16)29-12-11-28-20;/h2-3,7-10,14-15,17H,4-6,11-13H2,1H3,(H,24,27);1H/t15-,17+;/m0./s1
InChIKeyIUVDWEINZCNHCK-KPVRICSOSA-N
XLogP4.22
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride?
The IUPAC name of N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride (CID 68552815) is N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride?
The canonical SMILES for N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride is Cl.Cn1c([C@H]2CCC[C@@H](NC(=O)c3ccc4c(c3)OCCO4)C2)nc2ccccc21.
What is the InChIKey of N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride?
The InChIKey is IUVDWEINZCNHCK-KPVRICSOSA-N. The full InChI is InChI=1S/C23H25N3O3.ClH/c1-26-19-8-3-2-7-18(19)25-22(26)15-5-4-6-17(13-15)24-23(27)16-9-10-20-21(14-16)29-12-11-28-20;/h2-3,7-10,14-15,17H,4-6,11-13H2,1H3,(H,24,27);1H/t15-,17+;/m0./s1.
What are the key properties of N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride?
N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride has a molecular weight of 427.93 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride is sourced from PubChem (CID 68552815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).