N-(acetamidomethyl)acetamide;dimethoxymethane;N,N'-dimethylpropanediamide;isocyanic acid;methoxycarbonyloxymethyl methyl carbonate;methyl N-[(methoxycarbonylamino)methyl]carbamate;1-methyl-3-(methylaminomethyl)urea;2-oxopropyl acetate;pentane-2,4-dione

C38H74N10O23 — CID 158264296

IUPACN-(acetamidomethyl)acetamide;dimethoxymethane;N,N'-dimethylpropanediamide;isocyanic acid;methoxycarbonyloxymethyl methyl carbonate;methyl N-[(methoxycarbonylamino)methyl]carbamate;1-methyl-3-(methylaminomethyl)urea;2-oxopropyl acetate;pentane-2,4-dione
SMILESCC(=O)CC(C)=O.CC(=O)COC(C)=O.CC(=O)NCNC(C)=O.CNC(=O)CC(=O)NC.CNCNC(=O)NC.COC(=O)NCNC(=O)OC.COC(=O)OCOC(=O)OC.COCOC.N=C=O
InChIInChI=1S/C5H10N2O4.2C5H10N2O2.C5H8O6.C5H8O3.C5H8O2.C4H11N3O.C3H8O2.CHNO/c1-10-4(8)6-3-7-5(9)11-2;1-6-4(8)3-5(9)7-2;1-4(8)6-3-7-5(2)9;1-8-4(6)10-3-11-5(7)9-2;1-4(6)3-8-5(2)7;1-4(6)3-5(2)7;1-5-3-7-4(8)6-2;1-4-3-5-2;2-1-3/h3H2,1-2H3,(H,6,8)(H,7,9);2*3H2,1-2H3,(H,6,8)(H,7,9);3H2,1-2H3;3H2,1-2H3;3H2,1-2H3;5H,3H2,1-2H3,(H2,6,7,8);3H2,1-2H3;2H
InChIKeyGIGBFXXDSMVPCU-UHFFFAOYSA-N
MW1039.06 g/mol
LogP-1.83
Rot. Bonds16

About N-(acetamidomethyl)acetamide;dimethoxymethane;N,N'-dimethylpropanediamide;isocyanic acid;methoxycarbonyloxymethyl methyl carbonate;methyl N-[(methoxycarbonylamino)methyl]carbamate;1-methyl-3-(methylaminomethyl)urea;2-oxopropyl acetate;pentane-2,4-dione

N-(acetamidomethyl)acetamide;dimethoxymethane;N,N'-dimethylpropanediamide;isocyanic acid;methoxycarbonyloxymethyl methyl carbonate;methyl N-[(methoxycarbonylamino)methyl]carbamate;1-methyl-3-(methylaminomethyl)urea;2-oxopropyl acetate;pentane-2,4-dione (PubChem CID 158264296) has the molecular formula C38H74N10O23 and a molecular weight of 1039.06 g/mol. Its IUPAC name is N-(acetamidomethyl)acetamide;dimethoxymethane;N,N'-dimethylpropanediamide;isocyanic acid;methoxycarbonyloxymethyl methyl carbonate;methyl N-[(methoxycarbonylamino)methyl]carbamate;1-methyl-3-(methylaminomethyl)urea;2-oxopropyl acetate;pentane-2,4-dione.

Molecular Properties

Compound NameN-(acetamidomethyl)acetamide;dimethoxymethane;N,N'-dimethylpropanediamide;isocyanic acid;methoxycarbonyloxymethyl methyl carbonate;methyl N-[(methoxycarbonylamino)methyl]carbamate;1-methyl-3-(methylaminomethyl)urea;2-oxopropyl acetate;pentane-2,4-dione
PubChem CID158264296
Molecular FormulaC38H74N10O23
Molecular Weight1039.06 g/mol
Exact Mass1038.49
IUPAC NameN-(acetamidomethyl)acetamide;dimethoxymethane;N,N'-dimethylpropanediamide;isocyanic acid;methoxycarbonyloxymethyl methyl carbonate;methyl N-[(methoxycarbonylamino)methyl]carbamate;1-methyl-3-(methylaminomethyl)urea;2-oxopropyl acetate;pentane-2,4-dione
SMILESCC(=O)CC(C)=O.CC(=O)COC(C)=O.CC(=O)NCNC(C)=O.CNC(=O)CC(=O)NC.CNCNC(=O)NC.COC(=O)NCNC(=O)OC.COC(=O)OCOC(=O)OC.COCOC.N=C=O
InChIInChI=1S/C5H10N2O4.2C5H10N2O2.C5H8O6.C5H8O3.C5H8O2.C4H11N3O.C3H8O2.CHNO/c1-10-4(8)6-3-7-5(9)11-2;1-6-4(8)3-5(9)7-2;1-4(8)6-3-7-5(2)9;1-8-4(6)10-3-11-5(7)9-2;1-4(6)3-8-5(2)7;1-4(6)3-5(2)7;1-5-3-7-4(8)6-2;1-4-3-5-2;2-1-3/h3H2,1-2H3,(H,6,8)(H,7,9);2*3H2,1-2H3,(H,6,8)(H,7,9);3H2,1-2H3;3H2,1-2H3;3H2,1-2H3;5H,3H2,1-2H3,(H2,6,7,8);3H2,1-2H3;2H
InChIKeyGIGBFXXDSMVPCU-UHFFFAOYSA-N
XLogP-1.83
TPSA454.17 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.06
LogP ≤ 5-1.83
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze N-(acetamidomethyl)acetamide;dimethoxymethane;N,N'-dimethylpropanediamide;isocyanic acid;methoxycarbonyloxymethyl methyl carbonate;methyl N-[(methoxycarbonylamino)methyl]carbamate;1-methyl-3-(methylaminomethyl)urea;2-oxopropyl acetate;pentane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(acetamidomethyl)acetamide;dimethoxymethane;N,N'-dimethylpropanediamide;isocyanic acid;methoxycarbonyloxymethyl methyl carbonate;methyl N-[(methoxycarbonylamino)methyl]carbamate;1-methyl-3-(methylaminomethyl)urea;2-oxopropyl acetate;pentane-2,4-dione?
The IUPAC name of N-(acetamidomethyl)acetamide;dimethoxymethane;N,N'-dimethylpropanediamide;isocyanic acid;methoxycarbonyloxymethyl methyl carbonate;methyl N-[(methoxycarbonylamino)methyl]carbamate;1-methyl-3-(methylaminomethyl)urea;2-oxopropyl acetate;pentane-2,4-dione (CID 158264296) is N-(acetamidomethyl)acetamide;dimethoxymethane;N,N'-dimethylpropanediamide;isocyanic acid;methoxycarbonyloxymethyl methyl carbonate;methyl N-[(methoxycarbonylamino)methyl]carbamate;1-methyl-3-(methylaminomethyl)urea;2-oxopropyl acetate;pentane-2,4-dione.
What is the SMILES notation for N-(acetamidomethyl)acetamide;dimethoxymethane;N,N'-dimethylpropanediamide;isocyanic acid;methoxycarbonyloxymethyl methyl carbonate;methyl N-[(methoxycarbonylamino)methyl]carbamate;1-methyl-3-(methylaminomethyl)urea;2-oxopropyl acetate;pentane-2,4-dione?
The canonical SMILES for N-(acetamidomethyl)acetamide;dimethoxymethane;N,N'-dimethylpropanediamide;isocyanic acid;methoxycarbonyloxymethyl methyl carbonate;methyl N-[(methoxycarbonylamino)methyl]carbamate;1-methyl-3-(methylaminomethyl)urea;2-oxopropyl acetate;pentane-2,4-dione is CC(=O)CC(C)=O.CC(=O)COC(C)=O.CC(=O)NCNC(C)=O.CNC(=O)CC(=O)NC.CNCNC(=O)NC.COC(=O)NCNC(=O)OC.COC(=O)OCOC(=O)OC.COCOC.N=C=O.
What is the InChIKey of N-(acetamidomethyl)acetamide;dimethoxymethane;N,N'-dimethylpropanediamide;isocyanic acid;methoxycarbonyloxymethyl methyl carbonate;methyl N-[(methoxycarbonylamino)methyl]carbamate;1-methyl-3-(methylaminomethyl)urea;2-oxopropyl acetate;pentane-2,4-dione?
The InChIKey is GIGBFXXDSMVPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O4.2C5H10N2O2.C5H8O6.C5H8O3.C5H8O2.C4H11N3O.C3H8O2.CHNO/c1-10-4(8)6-3-7-5(9)11-2;1-6-4(8)3-5(9)7-2;1-4(8)6-3-7-5(2)9;1-8-4(6)10-3-11-5(7)9-2;1-4(6)3-8-5(2)7;1-4(6)3-5(2)7;1-5-3-7-4(8)6-2;1-4-3-5-2;2-1-3/h3H2,1-2H3,(H,6,8)(H,7,9);2*3H2,1-2H3,(H,6,8)(H,7,9);3H2,1-2H3;3H2,1-2H3;3H2,1-2H3;5H,3H2,1-2H3,(H2,6,7,8);3H2,1-2H3;2H.
What are the key properties of N-(acetamidomethyl)acetamide;dimethoxymethane;N,N'-dimethylpropanediamide;isocyanic acid;methoxycarbonyloxymethyl methyl carbonate;methyl N-[(methoxycarbonylamino)methyl]carbamate;1-methyl-3-(methylaminomethyl)urea;2-oxopropyl acetate;pentane-2,4-dione?
N-(acetamidomethyl)acetamide;dimethoxymethane;N,N'-dimethylpropanediamide;isocyanic acid;methoxycarbonyloxymethyl methyl carbonate;methyl N-[(methoxycarbonylamino)methyl]carbamate;1-methyl-3-(methylaminomethyl)urea;2-oxopropyl acetate;pentane-2,4-dione has a molecular weight of 1039.06 g/mol, XLogP of -1.83, 16 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-(acetamidomethyl)acetamide;dimethoxymethane;N,N'-dimethylpropanediamide;isocyanic acid;methoxycarbonyloxymethyl methyl carbonate;methyl N-[(methoxycarbonylamino)methyl]carbamate;1-methyl-3-(methylaminomethyl)urea;2-oxopropyl acetate;pentane-2,4-dione is sourced from PubChem (CID 158264296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).