N-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4H-1,3-benzodioxine-6-carboxamide

C19H19N3O3 — CID 96568651

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4H-1,3-benzodioxine-6-carboxamide
SMILESCC[C@H](NC(=O)c1ccc2c(c1)COCO2)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H19N3O3/c1-2-14(18-20-15-5-3-4-6-16(15)21-18)22-19(23)12-7-8-17-13(9-12)10-24-11-25-17/h3-9,14H,2,10-11H2,1H3,(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeyLOIROPMJIDSTMY-AWEZNQCLSA-N
MW337.38 g/mol
LogP3.31
Rot. Bonds4

About N-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4H-1,3-benzodioxine-6-carboxamide

N-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4H-1,3-benzodioxine-6-carboxamide (PubChem CID 96568651) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4H-1,3-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4H-1,3-benzodioxine-6-carboxamide
PubChem CID96568651
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4H-1,3-benzodioxine-6-carboxamide
SMILESCC[C@H](NC(=O)c1ccc2c(c1)COCO2)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H19N3O3/c1-2-14(18-20-15-5-3-4-6-16(15)21-18)22-19(23)12-7-8-17-13(9-12)10-24-11-25-17/h3-9,14H,2,10-11H2,1H3,(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeyLOIROPMJIDSTMY-AWEZNQCLSA-N
XLogP3.31
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide
CID 17406192
N-[1-(1H-benzimidazol-2-yl)propyl]-4-ethoxy-3-methylbenzamide
CID 86938286
N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 91640008
N-[1-(1H-benzimidazol-2-yl)butyl]-4-tert-butylbenzamide
CID 3484106
N-[1-(1H-benzimidazol-2-yl)propyl]-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 86883675
N-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4-oxo-4-phenylbutanamide
CID 95175043
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-ethylbenzamide
CID 4807139
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
(2R)-2-amino-N-[1-(1H-benzimidazol-2-yl)propyl]propanamide;dihydrochloride
CID 119871657
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 51425632
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(methylsulfonylmethyl)benzamide
CID 46561468
N-[1-(1H-benzimidazol-2-yl)propyl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide
CID 71984376

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4H-1,3-benzodioxine-6-carboxamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4H-1,3-benzodioxine-6-carboxamide (CID 96568651) is N-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4H-1,3-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4H-1,3-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4H-1,3-benzodioxine-6-carboxamide is CC[C@H](NC(=O)c1ccc2c(c1)COCO2)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4H-1,3-benzodioxine-6-carboxamide?
The InChIKey is LOIROPMJIDSTMY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-2-14(18-20-15-5-3-4-6-16(15)21-18)22-19(23)12-7-8-17-13(9-12)10-24-11-25-17/h3-9,14H,2,10-11H2,1H3,(H,20,21)(H,22,23)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4H-1,3-benzodioxine-6-carboxamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4H-1,3-benzodioxine-6-carboxamide has a molecular weight of 337.38 g/mol, XLogP of 3.31, 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)propyl]-4H-1,3-benzodioxine-6-carboxamide is sourced from PubChem (CID 96568651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).