4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(hydroxymethyl)benzamide;sulfuric acid

C14H24ClN3O6S — CID 175479725

IUPAC4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(hydroxymethyl)benzamide;sulfuric acid
SMILESCCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1CO.O=S(=O)(O)O
InChIInChI=1S/C14H22ClN3O2.H2O4S/c1-3-18(4-2)6-5-17-14(20)11-8-12(15)13(16)7-10(11)9-19;1-5(2,3)4/h7-8,19H,3-6,9,16H2,1-2H3,(H,17,20);(H2,1,2,3,4)
InChIKeyHGILSMORZFUMPI-UHFFFAOYSA-N
MW397.88 g/mol
LogP0.83
Rot. Bonds7

About 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(hydroxymethyl)benzamide;sulfuric acid

4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(hydroxymethyl)benzamide;sulfuric acid (PubChem CID 175479725) has the molecular formula C14H24ClN3O6S and a molecular weight of 397.88 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(hydroxymethyl)benzamide;sulfuric acid.

Molecular Properties

Compound Name4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(hydroxymethyl)benzamide;sulfuric acid
PubChem CID175479725
Molecular FormulaC14H24ClN3O6S
Molecular Weight397.88 g/mol
Exact Mass397.11
IUPAC Name4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(hydroxymethyl)benzamide;sulfuric acid
SMILESCCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1CO.O=S(=O)(O)O
InChIInChI=1S/C14H22ClN3O2.H2O4S/c1-3-18(4-2)6-5-17-14(20)11-8-12(15)13(16)7-10(11)9-19;1-5(2,3)4/h7-8,19H,3-6,9,16H2,1-2H3,(H,17,20);(H2,1,2,3,4)
InChIKeyHGILSMORZFUMPI-UHFFFAOYSA-N
XLogP0.83
TPSA153.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(hydroxymethyl)benzamide;sulfuric acid?
The IUPAC name of 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(hydroxymethyl)benzamide;sulfuric acid (CID 175479725) is 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(hydroxymethyl)benzamide;sulfuric acid.
What is the SMILES notation for 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(hydroxymethyl)benzamide;sulfuric acid?
The canonical SMILES for 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(hydroxymethyl)benzamide;sulfuric acid is CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1CO.O=S(=O)(O)O.
What is the InChIKey of 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(hydroxymethyl)benzamide;sulfuric acid?
The InChIKey is HGILSMORZFUMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2.H2O4S/c1-3-18(4-2)6-5-17-14(20)11-8-12(15)13(16)7-10(11)9-19;1-5(2,3)4/h7-8,19H,3-6,9,16H2,1-2H3,(H,17,20);(H2,1,2,3,4).
What are the key properties of 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(hydroxymethyl)benzamide;sulfuric acid?
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(hydroxymethyl)benzamide;sulfuric acid has a molecular weight of 397.88 g/mol, XLogP of 0.83, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(hydroxymethyl)benzamide;sulfuric acid is sourced from PubChem (CID 175479725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).