N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H22N4O4 — CID 59052372

IUPACN-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N4O4/c1-24(14-22)25(2)21(27)17(12-15-6-4-3-5-7-15)23-20(26)16-8-9-18-19(13-16)29-11-10-28-18/h3-9,13,17H,10-12H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyKNOKYYDUGXZYDQ-KRWDZBQOSA-N
MW394.43 g/mol
LogP1.59
Rot. Bonds6

About N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 59052372) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID59052372
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N4O4/c1-24(14-22)25(2)21(27)17(12-15-6-4-3-5-7-15)23-20(26)16-8-9-18-19(13-16)29-11-10-28-18/h3-9,13,17H,10-12H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyKNOKYYDUGXZYDQ-KRWDZBQOSA-N
XLogP1.59
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 59052511
benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 74348646
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid
CID 78910227
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
CID 41302849
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 55398886
3-chloro-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide
CID 75390611
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 87927250
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid
CID 107821866
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 59052372) is N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is KNOKYYDUGXZYDQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-24(14-22)25(2)21(27)17(12-15-6-4-3-5-7-15)23-20(26)16-8-9-18-19(13-16)29-11-10-28-18/h3-9,13,17H,10-12H2,1-2H3,(H,23,26)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 59052372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).