(3S)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H17N3O3 — CID 94812085

IUPAC(3S)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1ncc(-c2ccccc2)[nH]1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H17N3O3/c23-19(17-12-24-15-8-4-5-9-16(15)25-17)21-11-18-20-10-14(22-18)13-6-2-1-3-7-13/h1-10,17H,11-12H2,(H,20,22)(H,21,23)/t17-/m0/s1
InChIKeyIWKVPFOTSDZJBD-KRWDZBQOSA-N
MW335.36 g/mol
LogP2.53
Rot. Bonds4

About (3S)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 94812085) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is (3S)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID94812085
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name(3S)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1ncc(-c2ccccc2)[nH]1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H17N3O3/c23-19(17-12-24-15-8-4-5-9-16(15)25-17)21-11-18-20-10-14(22-18)13-6-2-1-3-7-13/h1-10,17H,11-12H2,(H,20,22)(H,21,23)/t17-/m0/s1
InChIKeyIWKVPFOTSDZJBD-KRWDZBQOSA-N
XLogP2.53
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111271032
(3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39997055
N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51098221
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 49494521
2-phenyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]cyclopentane-1-carboxamide
CID 126817370
1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea
CID 86867482
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2867490
5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 125148607
(3S)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95193019
2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 126777085
(3S)-N-(2-pyrazin-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29180371

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 94812085) is (3S)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCc1ncc(-c2ccccc2)[nH]1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is IWKVPFOTSDZJBD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17N3O3/c23-19(17-12-24-15-8-4-5-9-16(15)25-17)21-11-18-20-10-14(22-18)13-6-2-1-3-7-13/h1-10,17H,11-12H2,(H,20,22)(H,21,23)/t17-/m0/s1.
What are the key properties of (3S)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 335.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 94812085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).