acetic acid;N-[2-(2-aminoethoxy)ethyl]acetamide;azidobenzene;2-[2-(methylamino)ethoxy]ethanamine;N-[2-[2-(methylamino)ethoxy]ethyl]acetamide;methylsulfanylmethane

C40H69N15O7S — CID 162121280

IUPACacetic acid;N-[2-(2-aminoethoxy)ethyl]acetamide;azidobenzene;2-[2-(methylamino)ethoxy]ethanamine;N-[2-[2-(methylamino)ethoxy]ethyl]acetamide;methylsulfanylmethane
SMILESCC(=O)NCCOCCN.CC(=O)O.CNCCOCCN.CNCCOCCNC(C)=O.CSC.[N-]=[N+]=Nc1ccccc1.[N-]=[N+]=Nc1ccccc1.[N-]=[N+]=Nc1ccccc1
InChIInChI=1S/C7H16N2O2.3C6H5N3.C6H14N2O2.C5H14N2O.C2H4O2.C2H6S/c1-7(10)9-4-6-11-5-3-8-2;3*7-9-8-6-4-2-1-3-5-6;1-6(9)8-3-5-10-4-2-7;1-7-3-5-8-4-2-6;1-2(3)4;1-3-2/h8H,3-6H2,1-2H3,(H,9,10);3*1-5H;2-5,7H2,1H3,(H,8,9);7H,2-6H2,1H3;1H3,(H,3,4);1-2H3
InChIKeyRJEJFUAQYJOUTK-UHFFFAOYSA-N
MW904.16 g/mol
LogP6.59
Rot. Bonds19

About acetic acid;N-[2-(2-aminoethoxy)ethyl]acetamide;azidobenzene;2-[2-(methylamino)ethoxy]ethanamine;N-[2-[2-(methylamino)ethoxy]ethyl]acetamide;methylsulfanylmethane

acetic acid;N-[2-(2-aminoethoxy)ethyl]acetamide;azidobenzene;2-[2-(methylamino)ethoxy]ethanamine;N-[2-[2-(methylamino)ethoxy]ethyl]acetamide;methylsulfanylmethane (PubChem CID 162121280) has the molecular formula C40H69N15O7S and a molecular weight of 904.16 g/mol. Its IUPAC name is acetic acid;N-[2-(2-aminoethoxy)ethyl]acetamide;azidobenzene;2-[2-(methylamino)ethoxy]ethanamine;N-[2-[2-(methylamino)ethoxy]ethyl]acetamide;methylsulfanylmethane.

Molecular Properties

Compound Nameacetic acid;N-[2-(2-aminoethoxy)ethyl]acetamide;azidobenzene;2-[2-(methylamino)ethoxy]ethanamine;N-[2-[2-(methylamino)ethoxy]ethyl]acetamide;methylsulfanylmethane
PubChem CID162121280
Molecular FormulaC40H69N15O7S
Molecular Weight904.16 g/mol
Exact Mass903.52
IUPAC Nameacetic acid;N-[2-(2-aminoethoxy)ethyl]acetamide;azidobenzene;2-[2-(methylamino)ethoxy]ethanamine;N-[2-[2-(methylamino)ethoxy]ethyl]acetamide;methylsulfanylmethane
SMILESCC(=O)NCCOCCN.CC(=O)O.CNCCOCCN.CNCCOCCNC(C)=O.CSC.[N-]=[N+]=Nc1ccccc1.[N-]=[N+]=Nc1ccccc1.[N-]=[N+]=Nc1ccccc1
InChIInChI=1S/C7H16N2O2.3C6H5N3.C6H14N2O2.C5H14N2O.C2H4O2.C2H6S/c1-7(10)9-4-6-11-5-3-8-2;3*7-9-8-6-4-2-1-3-5-6;1-6(9)8-3-5-10-4-2-7;1-7-3-5-8-4-2-6;1-2(3)4;1-3-2/h8H,3-6H2,1-2H3,(H,9,10);3*1-5H;2-5,7H2,1H3,(H,8,9);7H,2-6H2,1H3;1H3,(H,3,4);1-2H3
InChIKeyRJEJFUAQYJOUTK-UHFFFAOYSA-N
XLogP6.59
TPSA345.57 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500904.16
LogP ≤ 56.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-azidobenzamide
CID 14697250
N-[2-(2-acetamidoethoxy)ethyl]-4-azidobenzamide;N-[2-(2-aminoethoxy)ethyl]-4-azidobenzamide;henoctacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179-nonacontayne;hydrochloride
CID 159167123
N-[2-(3-azidophenoxy)ethyl]acetamide
CID 151103668
sodium;acetic acid;N-[2-(2-azidoethoxy)ethyl]acetamide;hydride
CID 169427331
N-[2-[2-(methylamino)ethoxy]ethyl]benzamide
CID 166579726
1-[2-(2-aminoethoxy)ethyl]-3-benzylurea
CID 107654533
S-methyl N-[2-(2-aminoethoxy)ethyl]carbamothioate
CID 139475977
2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-N-methylethanamine;2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethanamine
CID 163523184
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]acetamide
CID 18674787
N-[2-(2-azidoethoxy)ethyl]benzamide
CID 156666189
N-[2-(2-aminoethoxy)ethyl]-4-propan-2-yloxybenzamide
CID 82354283

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[2-(2-aminoethoxy)ethyl]acetamide;azidobenzene;2-[2-(methylamino)ethoxy]ethanamine;N-[2-[2-(methylamino)ethoxy]ethyl]acetamide;methylsulfanylmethane?
The IUPAC name of acetic acid;N-[2-(2-aminoethoxy)ethyl]acetamide;azidobenzene;2-[2-(methylamino)ethoxy]ethanamine;N-[2-[2-(methylamino)ethoxy]ethyl]acetamide;methylsulfanylmethane (CID 162121280) is acetic acid;N-[2-(2-aminoethoxy)ethyl]acetamide;azidobenzene;2-[2-(methylamino)ethoxy]ethanamine;N-[2-[2-(methylamino)ethoxy]ethyl]acetamide;methylsulfanylmethane.
What is the SMILES notation for acetic acid;N-[2-(2-aminoethoxy)ethyl]acetamide;azidobenzene;2-[2-(methylamino)ethoxy]ethanamine;N-[2-[2-(methylamino)ethoxy]ethyl]acetamide;methylsulfanylmethane?
The canonical SMILES for acetic acid;N-[2-(2-aminoethoxy)ethyl]acetamide;azidobenzene;2-[2-(methylamino)ethoxy]ethanamine;N-[2-[2-(methylamino)ethoxy]ethyl]acetamide;methylsulfanylmethane is CC(=O)NCCOCCN.CC(=O)O.CNCCOCCN.CNCCOCCNC(C)=O.CSC.[N-]=[N+]=Nc1ccccc1.[N-]=[N+]=Nc1ccccc1.[N-]=[N+]=Nc1ccccc1.
What is the InChIKey of acetic acid;N-[2-(2-aminoethoxy)ethyl]acetamide;azidobenzene;2-[2-(methylamino)ethoxy]ethanamine;N-[2-[2-(methylamino)ethoxy]ethyl]acetamide;methylsulfanylmethane?
The InChIKey is RJEJFUAQYJOUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2.3C6H5N3.C6H14N2O2.C5H14N2O.C2H4O2.C2H6S/c1-7(10)9-4-6-11-5-3-8-2;3*7-9-8-6-4-2-1-3-5-6;1-6(9)8-3-5-10-4-2-7;1-7-3-5-8-4-2-6;1-2(3)4;1-3-2/h8H,3-6H2,1-2H3,(H,9,10);3*1-5H;2-5,7H2,1H3,(H,8,9);7H,2-6H2,1H3;1H3,(H,3,4);1-2H3.
What are the key properties of acetic acid;N-[2-(2-aminoethoxy)ethyl]acetamide;azidobenzene;2-[2-(methylamino)ethoxy]ethanamine;N-[2-[2-(methylamino)ethoxy]ethyl]acetamide;methylsulfanylmethane?
acetic acid;N-[2-(2-aminoethoxy)ethyl]acetamide;azidobenzene;2-[2-(methylamino)ethoxy]ethanamine;N-[2-[2-(methylamino)ethoxy]ethyl]acetamide;methylsulfanylmethane has a molecular weight of 904.16 g/mol, XLogP of 6.59, 19 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[2-(2-aminoethoxy)ethyl]acetamide;azidobenzene;2-[2-(methylamino)ethoxy]ethanamine;N-[2-[2-(methylamino)ethoxy]ethyl]acetamide;methylsulfanylmethane is sourced from PubChem (CID 162121280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).