N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide

C19H18ClN3O3 — CID 18121793

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
SMILESC[C@H](NC(=O)Cc1cc(Cl)c2c(c1)OCCO2)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H18ClN3O3/c1-11(19-22-14-4-2-3-5-15(14)23-19)21-17(24)10-12-8-13(20)18-16(9-12)25-6-7-26-18/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,24)(H,22,23)/t11-/m0/s1
InChIKeyHBSHPFKVYNWUAL-NSHDSACASA-N
MW371.82 g/mol
LogP3.41
Rot. Bonds4

About N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide (PubChem CID 18121793) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
PubChem CID18121793
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
SMILESC[C@H](NC(=O)Cc1cc(Cl)c2c(c1)OCCO2)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H18ClN3O3/c1-11(19-22-14-4-2-3-5-15(14)23-19)21-17(24)10-12-8-13(20)18-16(9-12)25-6-7-26-18/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,24)(H,22,23)/t11-/m0/s1
InChIKeyHBSHPFKVYNWUAL-NSHDSACASA-N
XLogP3.41
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]urea
CID 112831749
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 751231
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-bromophenyl)acetamide
CID 18116415
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60592565
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 71827898
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 92752487
2-(4-acetamidophenyl)-N-[1-(1H-benzimidazol-2-yl)ethyl]acetamide
CID 75136988
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 51425632
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 18116312
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 25345580
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 60620348
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide
CID 154750232

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide (CID 18121793) is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide is C[C@H](NC(=O)Cc1cc(Cl)c2c(c1)OCCO2)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide?
The InChIKey is HBSHPFKVYNWUAL-NSHDSACASA-N. The full InChI is InChI=1S/C19H18ClN3O3/c1-11(19-22-14-4-2-3-5-15(14)23-19)21-17(24)10-12-8-13(20)18-16(9-12)25-6-7-26-18/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,24)(H,22,23)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide has a molecular weight of 371.82 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide is sourced from PubChem (CID 18121793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).