acetic acid;4-amino-2-(2-amino-2-oxoethoxy)-5-chloro-N-[2-(diethylamino)ethyl]benzamide;hydrate

C17H29ClN4O6 — CID 67926077

IUPACacetic acid;4-amino-2-(2-amino-2-oxoethoxy)-5-chloro-N-[2-(diethylamino)ethyl]benzamide;hydrate
SMILESCC(=O)O.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC(N)=O.O
InChIInChI=1S/C15H23ClN4O3.C2H4O2.H2O/c1-3-20(4-2)6-5-19-15(22)10-7-11(16)12(17)8-13(10)23-9-14(18)21;1-2(3)4;/h7-8H,3-6,9,17H2,1-2H3,(H2,18,21)(H,19,22);1H3,(H,3,4);1H2
InChIKeyFTKUZLFNCOFZHH-UHFFFAOYSA-N
MW420.89 g/mol
LogP0.12
Rot. Bonds9

About acetic acid;4-amino-2-(2-amino-2-oxoethoxy)-5-chloro-N-[2-(diethylamino)ethyl]benzamide;hydrate

acetic acid;4-amino-2-(2-amino-2-oxoethoxy)-5-chloro-N-[2-(diethylamino)ethyl]benzamide;hydrate (PubChem CID 67926077) has the molecular formula C17H29ClN4O6 and a molecular weight of 420.89 g/mol. Its IUPAC name is acetic acid;4-amino-2-(2-amino-2-oxoethoxy)-5-chloro-N-[2-(diethylamino)ethyl]benzamide;hydrate.

Molecular Properties

Compound Nameacetic acid;4-amino-2-(2-amino-2-oxoethoxy)-5-chloro-N-[2-(diethylamino)ethyl]benzamide;hydrate
PubChem CID67926077
Molecular FormulaC17H29ClN4O6
Molecular Weight420.89 g/mol
Exact Mass420.18
IUPAC Nameacetic acid;4-amino-2-(2-amino-2-oxoethoxy)-5-chloro-N-[2-(diethylamino)ethyl]benzamide;hydrate
SMILESCC(=O)O.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC(N)=O.O
InChIInChI=1S/C15H23ClN4O3.C2H4O2.H2O/c1-3-20(4-2)6-5-19-15(22)10-7-11(16)12(17)8-13(10)23-9-14(18)21;1-2(3)4;/h7-8H,3-6,9,17H2,1-2H3,(H2,18,21)(H,19,22);1H3,(H,3,4);1H2
InChIKeyFTKUZLFNCOFZHH-UHFFFAOYSA-N
XLogP0.12
TPSA179.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(formamidomethoxy)benzamide
CID 88513966
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(pyridin-2-ylmethoxy)benzamide
CID 14116928
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-hydroxybutan-2-yloxy)benzamide
CID 14116911
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-hydroxyiminobutan-2-yloxy)benzamide
CID 72727524
[5-amino-4-chloro-2-[2-(diethylamino)ethylcarbamoyl]phenyl] N-methoxypropanimidate
CID 173373116
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(hydroxymethyl)benzamide;sulfuric acid
CID 175479725
2-chloro-4-N-[2-(diethylamino)ethyl]-5-methoxy-1-N-oxidobenzene-1,4-dicarboxamide
CID 12883877
3-amino-4-chloro-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 117067963
4-amino-5-chloro-N-[3-(dimethylamino)-3-ethylpentyl]-2-methoxybenzamide
CID 10617240
4-amino-5-chloro-N-[4-[2-(diethylamino)ethoxy]phenyl]-2-methoxybenzamide
CID 119841244
4-amino-5-chloro-2-methoxy-N-[3-(methylamino)propyl]benzamide
CID 122080226
4-amino-5-chloro-2-methoxy-N-[2-[3-methoxypropyl(methyl)amino]ethyl]benzamide
CID 119892903

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-amino-2-(2-amino-2-oxoethoxy)-5-chloro-N-[2-(diethylamino)ethyl]benzamide;hydrate?
The IUPAC name of acetic acid;4-amino-2-(2-amino-2-oxoethoxy)-5-chloro-N-[2-(diethylamino)ethyl]benzamide;hydrate (CID 67926077) is acetic acid;4-amino-2-(2-amino-2-oxoethoxy)-5-chloro-N-[2-(diethylamino)ethyl]benzamide;hydrate.
What is the SMILES notation for acetic acid;4-amino-2-(2-amino-2-oxoethoxy)-5-chloro-N-[2-(diethylamino)ethyl]benzamide;hydrate?
The canonical SMILES for acetic acid;4-amino-2-(2-amino-2-oxoethoxy)-5-chloro-N-[2-(diethylamino)ethyl]benzamide;hydrate is CC(=O)O.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC(N)=O.O.
What is the InChIKey of acetic acid;4-amino-2-(2-amino-2-oxoethoxy)-5-chloro-N-[2-(diethylamino)ethyl]benzamide;hydrate?
The InChIKey is FTKUZLFNCOFZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O3.C2H4O2.H2O/c1-3-20(4-2)6-5-19-15(22)10-7-11(16)12(17)8-13(10)23-9-14(18)21;1-2(3)4;/h7-8H,3-6,9,17H2,1-2H3,(H2,18,21)(H,19,22);1H3,(H,3,4);1H2.
What are the key properties of acetic acid;4-amino-2-(2-amino-2-oxoethoxy)-5-chloro-N-[2-(diethylamino)ethyl]benzamide;hydrate?
acetic acid;4-amino-2-(2-amino-2-oxoethoxy)-5-chloro-N-[2-(diethylamino)ethyl]benzamide;hydrate has a molecular weight of 420.89 g/mol, XLogP of 0.12, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-amino-2-(2-amino-2-oxoethoxy)-5-chloro-N-[2-(diethylamino)ethyl]benzamide;hydrate is sourced from PubChem (CID 67926077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).