ethane;formaldehyde;[4-[4-(methylamino)anilino]anilino]oxymethyl acetate

C21H33N3O4 — CID 91243178

IUPACethane;formaldehyde;[4-[4-(methylamino)anilino]anilino]oxymethyl acetate
SMILESC=O.CC.CC.CNc1ccc(Nc2ccc(NOCOC(C)=O)cc2)cc1
InChIInChI=1S/C16H19N3O3.2C2H6.CH2O/c1-12(20)21-11-22-19-16-9-7-15(8-10-16)18-14-5-3-13(17-2)4-6-14;3*1-2/h3-10,17-19H,11H2,1-2H3;2*1-2H3;1H2
InChIKeyNLONGLBPLVPAPV-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.20
Rot. Bonds7

About ethane;formaldehyde;[4-[4-(methylamino)anilino]anilino]oxymethyl acetate

ethane;formaldehyde;[4-[4-(methylamino)anilino]anilino]oxymethyl acetate (PubChem CID 91243178) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethane;formaldehyde;[4-[4-(methylamino)anilino]anilino]oxymethyl acetate.

Molecular Properties

Compound Nameethane;formaldehyde;[4-[4-(methylamino)anilino]anilino]oxymethyl acetate
PubChem CID91243178
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nameethane;formaldehyde;[4-[4-(methylamino)anilino]anilino]oxymethyl acetate
SMILESC=O.CC.CC.CNc1ccc(Nc2ccc(NOCOC(C)=O)cc2)cc1
InChIInChI=1S/C16H19N3O3.2C2H6.CH2O/c1-12(20)21-11-22-19-16-9-7-15(8-10-16)18-14-5-3-13(17-2)4-6-14;3*1-2/h3-10,17-19H,11H2,1-2H3;2*1-2H3;1H2
InChIKeyNLONGLBPLVPAPV-UHFFFAOYSA-N
XLogP5.20
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate
CID 143755056
[4-[4-(methylamino)phenyl]phenyl]methyl acetate
CID 160628710
4-N-methoxy-1-N-methylbenzene-1,4-diamine
CID 87142473
ethane;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine
CID 91075726
ethane;2-[4-(methylamino)phenyl]acetamide
CID 142212219
ethane;[4-(methylamino)-2-(methylcarbamoyl)phenyl]methyl acetate
CID 171843652
[3-[4-[[2-[[4-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]phenyl]carbamoyloxymethyl]-3-[4-(methylamino)phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(acetyloxymethyl)prop-2-enyl] acetate
CID 58654251
4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine
CID 117027222
ethane;1-[2-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]ethoxy]propan-2-one;molecular hydrogen
CID 142365442
[(2E,4E)-5-[4-(3-acetyloxypropoxy)benzoyl]oxyhexa-2,4-dien-2-yl] 4-(methylamino)benzoate
CID 144703912
N,N-diethyl-2-[4-(methylamino)phenoxy]acetamide
CID 54908693
4-N-(4-fluorophenyl)-1-N-methylbenzene-1,4-diamine
CID 101413906

Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;[4-[4-(methylamino)anilino]anilino]oxymethyl acetate?
The IUPAC name of ethane;formaldehyde;[4-[4-(methylamino)anilino]anilino]oxymethyl acetate (CID 91243178) is ethane;formaldehyde;[4-[4-(methylamino)anilino]anilino]oxymethyl acetate.
What is the SMILES notation for ethane;formaldehyde;[4-[4-(methylamino)anilino]anilino]oxymethyl acetate?
The canonical SMILES for ethane;formaldehyde;[4-[4-(methylamino)anilino]anilino]oxymethyl acetate is C=O.CC.CC.CNc1ccc(Nc2ccc(NOCOC(C)=O)cc2)cc1.
What is the InChIKey of ethane;formaldehyde;[4-[4-(methylamino)anilino]anilino]oxymethyl acetate?
The InChIKey is NLONGLBPLVPAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3.2C2H6.CH2O/c1-12(20)21-11-22-19-16-9-7-15(8-10-16)18-14-5-3-13(17-2)4-6-14;3*1-2/h3-10,17-19H,11H2,1-2H3;2*1-2H3;1H2.
What are the key properties of ethane;formaldehyde;[4-[4-(methylamino)anilino]anilino]oxymethyl acetate?
ethane;formaldehyde;[4-[4-(methylamino)anilino]anilino]oxymethyl acetate has a molecular weight of 391.51 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;[4-[4-(methylamino)anilino]anilino]oxymethyl acetate is sourced from PubChem (CID 91243178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).