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

C27H26N4O4 — CID 59052373

IUPACN-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCCO2)N(C#N)Cc1ccccc1
InChIInChI=1S/C27H26N4O4/c1-30(31(19-28)18-21-10-6-3-7-11-21)27(33)23(16-20-8-4-2-5-9-20)29-26(32)22-12-13-24-25(17-22)35-15-14-34-24/h2-13,17,23H,14-16,18H2,1H3,(H,29,32)/t23-/m0/s1
InChIKeyIZCUAUANVBKGEO-QHCPKHFHSA-N
MW470.53 g/mol
LogP3.16
Rot. Bonds8

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

N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 59052373) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID59052373
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC NameN-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCCO2)N(C#N)Cc1ccccc1
InChIInChI=1S/C27H26N4O4/c1-30(31(19-28)18-21-10-6-3-7-11-21)27(33)23(16-20-8-4-2-5-9-20)29-26(32)22-12-13-24-25(17-22)35-15-14-34-24/h2-13,17,23H,14-16,18H2,1H3,(H,29,32)/t23-/m0/s1
InChIKeyIZCUAUANVBKGEO-QHCPKHFHSA-N
XLogP3.16
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.16
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

Itopride
CID 3792
Itopride Hydrochloride
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N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9117011
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
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3,4-dimethoxy-N-(2-phenylethyl)benzamide
CID 819330
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-[(3,4-dimethoxyphenyl)formamido]acetamide
CID 23644770
N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 59052372
N-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 59052511
N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 59052666

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 59052373) is N-[(2S)-1-[[benzyl(cyano)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-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCCO2)N(C#N)Cc1ccccc1.
What is the InChIKey of N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is IZCUAUANVBKGEO-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-30(31(19-28)18-21-10-6-3-7-11-21)27(33)23(16-20-8-4-2-5-9-20)29-26(32)22-12-13-24-25(17-22)35-15-14-34-24/h2-13,17,23H,14-16,18H2,1H3,(H,29,32)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 59052373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).