N-[(2R,4R)-1-methyl-2-(5-methyl-3a,4-dihydro-1H-benzimidazol-2-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C23H28N4O3 — CID 163957202

IUPACN-[(2R,4R)-1-methyl-2-(5-methyl-3a,4-dihydro-1H-benzimidazol-2-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC1=CC=C2NC([C@H]3C[C@H](NC(=O)c4ccc5c(c4)OCCO5)CCN3C)=NC2C1
InChIInChI=1S/C23H28N4O3/c1-14-3-5-17-18(11-14)26-22(25-17)19-13-16(7-8-27(19)2)24-23(28)15-4-6-20-21(12-15)30-10-9-29-20/h3-6,12,16,18-19H,7-11,13H2,1-2H3,(H,24,28)(H,25,26)/t16-,18?,19-/m1/s1
InChIKeySEKIWIOZBDBGOJ-LPZUGFHBSA-N
MW408.50 g/mol
LogP2.25
Rot. Bonds3

About N-[(2R,4R)-1-methyl-2-(5-methyl-3a,4-dihydro-1H-benzimidazol-2-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(2R,4R)-1-methyl-2-(5-methyl-3a,4-dihydro-1H-benzimidazol-2-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 163957202) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[(2R,4R)-1-methyl-2-(5-methyl-3a,4-dihydro-1H-benzimidazol-2-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(2R,4R)-1-methyl-2-(5-methyl-3a,4-dihydro-1H-benzimidazol-2-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID163957202
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC NameN-[(2R,4R)-1-methyl-2-(5-methyl-3a,4-dihydro-1H-benzimidazol-2-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC1=CC=C2NC([C@H]3C[C@H](NC(=O)c4ccc5c(c4)OCCO5)CCN3C)=NC2C1
InChIInChI=1S/C23H28N4O3/c1-14-3-5-17-18(11-14)26-22(25-17)19-13-16(7-8-27(19)2)24-23(28)15-4-6-20-21(12-15)30-10-9-29-20/h3-6,12,16,18-19H,7-11,13H2,1-2H3,(H,24,28)(H,25,26)/t16-,18?,19-/m1/s1
InChIKeySEKIWIOZBDBGOJ-LPZUGFHBSA-N
XLogP2.25
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R,4R)-1-methyl-2-(5-methyl-3a,4-dihydro-1H-benzimidazol-2-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

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Related Compounds

N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 76559598
N-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 67266369
N-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25167114
tert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 68725643
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
N-(1-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 22313423
N-(1-propan-2-ylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
CID 51194544
N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 94796962
N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 54579739
N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 61238980
N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-4-fluorobenzamide
CID 46595245
N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 140827184

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R)-1-methyl-2-(5-methyl-3a,4-dihydro-1H-benzimidazol-2-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(2R,4R)-1-methyl-2-(5-methyl-3a,4-dihydro-1H-benzimidazol-2-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 163957202) is N-[(2R,4R)-1-methyl-2-(5-methyl-3a,4-dihydro-1H-benzimidazol-2-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(2R,4R)-1-methyl-2-(5-methyl-3a,4-dihydro-1H-benzimidazol-2-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(2R,4R)-1-methyl-2-(5-methyl-3a,4-dihydro-1H-benzimidazol-2-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC1=CC=C2NC([C@H]3C[C@H](NC(=O)c4ccc5c(c4)OCCO5)CCN3C)=NC2C1.
What is the InChIKey of N-[(2R,4R)-1-methyl-2-(5-methyl-3a,4-dihydro-1H-benzimidazol-2-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is SEKIWIOZBDBGOJ-LPZUGFHBSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-14-3-5-17-18(11-14)26-22(25-17)19-13-16(7-8-27(19)2)24-23(28)15-4-6-20-21(12-15)30-10-9-29-20/h3-6,12,16,18-19H,7-11,13H2,1-2H3,(H,24,28)(H,25,26)/t16-,18?,19-/m1/s1.
What are the key properties of N-[(2R,4R)-1-methyl-2-(5-methyl-3a,4-dihydro-1H-benzimidazol-2-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(2R,4R)-1-methyl-2-(5-methyl-3a,4-dihydro-1H-benzimidazol-2-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R)-1-methyl-2-(5-methyl-3a,4-dihydro-1H-benzimidazol-2-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 163957202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).