methyl 2-[[3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoyl]amino]-3-nitrosopropanoate

C19H23N3O5 — CID 138465418

IUPACmethyl 2-[[3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoyl]amino]-3-nitrosopropanoate
SMILESCOC(=O)C(CN=O)NC(=O)c1cccc(C#CCCCC(=O)N(C)C)c1
InChIInChI=1S/C19H23N3O5/c1-22(2)17(23)11-6-4-5-8-14-9-7-10-15(12-14)18(24)21-16(13-20-26)19(25)27-3/h7,9-10,12,16H,4,6,11,13H2,1-3H3,(H,21,24)
InChIKeyRUNAIEPMXSZQKU-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.33
Rot. Bonds8

About methyl 2-[[3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoyl]amino]-3-nitrosopropanoate

methyl 2-[[3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoyl]amino]-3-nitrosopropanoate (PubChem CID 138465418) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 2-[[3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoyl]amino]-3-nitrosopropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoyl]amino]-3-nitrosopropanoate
PubChem CID138465418
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Namemethyl 2-[[3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoyl]amino]-3-nitrosopropanoate
SMILESCOC(=O)C(CN=O)NC(=O)c1cccc(C#CCCCC(=O)N(C)C)c1
InChIInChI=1S/C19H23N3O5/c1-22(2)17(23)11-6-4-5-8-14-9-7-10-15(12-14)18(24)21-16(13-20-26)19(25)27-3/h7,9-10,12,16H,4,6,11,13H2,1-3H3,(H,21,24)
InChIKeyRUNAIEPMXSZQKU-UHFFFAOYSA-N
XLogP1.33
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide
CID 11150685
methyl (2R)-2-[[3-[5-[acetyl(methyl)amino]pent-1-ynyl]benzoyl]amino]propanoate
CID 118144303
methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 60816558
3-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide
CID 61466129
3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide
CID 59260246
methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate
CID 138465550
3-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzamide
CID 64603488
methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane
CID 159055719
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate
CID 91203599
methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate
CID 67426376
N-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide
CID 62093118
N-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide;3-[7-(dimethylamino)-7-oxohept-1-ynyl]-N-(1-hydroxypropan-2-yl)benzamide;3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-fluoroethyl)benzamide;3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoic acid;3-[6-(dimethylamino)-6-oxohex-1-ynyl]-N-(2-fluoroethyl)benzamide;3-[6-(dimethylamino)-6-oxohex-1-ynyl]-N-(1-hydroxypropan-2-yl)benzamide;3-[5-(dimethylamino)-5-oxopent-1-ynyl]-N-(1-hydroxypropan-2-yl)benzamide;ethyl 3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoate;N-(1-hydroxypropan-2-yl)-3-[6-(methylamino)-6-oxohex-1-ynyl]benzamide
CID 161072670

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoyl]amino]-3-nitrosopropanoate?
The IUPAC name of methyl 2-[[3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoyl]amino]-3-nitrosopropanoate (CID 138465418) is methyl 2-[[3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoyl]amino]-3-nitrosopropanoate.
What is the SMILES notation for methyl 2-[[3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoyl]amino]-3-nitrosopropanoate?
The canonical SMILES for methyl 2-[[3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoyl]amino]-3-nitrosopropanoate is COC(=O)C(CN=O)NC(=O)c1cccc(C#CCCCC(=O)N(C)C)c1.
What is the InChIKey of methyl 2-[[3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoyl]amino]-3-nitrosopropanoate?
The InChIKey is RUNAIEPMXSZQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-22(2)17(23)11-6-4-5-8-14-9-7-10-15(12-14)18(24)21-16(13-20-26)19(25)27-3/h7,9-10,12,16H,4,6,11,13H2,1-3H3,(H,21,24).
What are the key properties of methyl 2-[[3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoyl]amino]-3-nitrosopropanoate?
methyl 2-[[3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoyl]amino]-3-nitrosopropanoate has a molecular weight of 373.41 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoyl]amino]-3-nitrosopropanoate is sourced from PubChem (CID 138465418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).