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

C18H24N4O4 — CID 59052666

IUPACN-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)N(C)C#N
InChIInChI=1S/C18H24N4O4/c1-12(2)9-14(18(24)22(4)21(3)11-19)20-17(23)13-5-6-15-16(10-13)26-8-7-25-15/h5-6,10,12,14H,7-9H2,1-4H3,(H,20,23)/t14-/m0/s1
InChIKeyBGNSYYGNDIPRNP-AWEZNQCLSA-N
MW360.41 g/mol
LogP1.39
Rot. Bonds6

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

N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 59052666) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID59052666
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC NameN-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)N(C)C#N
InChIInChI=1S/C18H24N4O4/c1-12(2)9-14(18(24)22(4)21(3)11-19)20-17(23)13-5-6-15-16(10-13)26-8-7-25-15/h5-6,10,12,14H,7-9H2,1-4H3,(H,20,23)/t14-/m0/s1
InChIKeyBGNSYYGNDIPRNP-AWEZNQCLSA-N
XLogP1.39
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.39
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 59052666) is N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(C)C[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)N(C)C#N.
What is the InChIKey of N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is BGNSYYGNDIPRNP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-12(2)9-14(18(24)22(4)21(3)11-19)20-17(23)13-5-6-15-16(10-13)26-8-7-25-15/h5-6,10,12,14H,7-9H2,1-4H3,(H,20,23)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 360.41 g/mol, XLogP of 1.39, 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]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 59052666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).