(3R)-N-[(2R)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H18N4O4 — CID 51808795

IUPAC(3R)-N-[(2R)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C19H18N4O4/c1-11(17(24)23-19-21-12-6-2-3-7-13(12)22-19)20-18(25)16-10-26-14-8-4-5-9-15(14)27-16/h2-9,11,16H,10H2,1H3,(H,20,25)(H2,21,22,23,24)/t11-,16-/m1/s1
InChIKeyZQAPBHXSKLRCBR-BDJLRTHQSA-N
MW366.38 g/mol
LogP1.85
Rot. Bonds4

About (3R)-N-[(2R)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(2R)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51808795) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is (3R)-N-[(2R)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID51808795
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name(3R)-N-[(2R)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C19H18N4O4/c1-11(17(24)23-19-21-12-6-2-3-7-13(12)22-19)20-18(25)16-10-26-14-8-4-5-9-15(14)27-16/h2-9,11,16H,10H2,1H3,(H,20,25)(H2,21,22,23,24)/t11-,16-/m1/s1
InChIKeyZQAPBHXSKLRCBR-BDJLRTHQSA-N
XLogP1.85
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(2R)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4172031
N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114390057
(2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9360601
N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134032826
N-(1-bromo-3-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114316233
(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97019657
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
N-(4-propan-2-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18164690
N-(4-bromobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83178665
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62092392
N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83180654
(3S)-N-(dicyclopropylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30544549

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51808795) is (3R)-N-[(2R)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H](NC(=O)[C@H]1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1.
What is the InChIKey of (3R)-N-[(2R)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ZQAPBHXSKLRCBR-BDJLRTHQSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-11(17(24)23-19-21-12-6-2-3-7-13(12)22-19)20-18(25)16-10-26-14-8-4-5-9-15(14)27-16/h2-9,11,16H,10H2,1H3,(H,20,25)(H2,21,22,23,24)/t11-,16-/m1/s1.
What are the key properties of (3R)-N-[(2R)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(2R)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 366.38 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 51808795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).