4-acetamido-5-(diaminomethylideneamino)-2-(3-methylbutoxy)benzoic acid

C15H22N4O4 — CID 44576317

IUPAC4-acetamido-5-(diaminomethylideneamino)-2-(3-methylbutoxy)benzoic acid
SMILESCC(=O)Nc1cc(OCCC(C)C)c(C(=O)O)cc1N=C(N)N
InChIInChI=1S/C15H22N4O4/c1-8(2)4-5-23-13-7-12(18-9(3)20)11(19-15(16)17)6-10(13)14(21)22/h6-8H,4-5H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)
InChIKeyDYOCCBRUFJKEHE-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.67
Rot. Bonds7

About 4-acetamido-5-(diaminomethylideneamino)-2-(3-methylbutoxy)benzoic acid

4-acetamido-5-(diaminomethylideneamino)-2-(3-methylbutoxy)benzoic acid (PubChem CID 44576317) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is 4-acetamido-5-(diaminomethylideneamino)-2-(3-methylbutoxy)benzoic acid.

Molecular Properties

Compound Name4-acetamido-5-(diaminomethylideneamino)-2-(3-methylbutoxy)benzoic acid
PubChem CID44576317
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name4-acetamido-5-(diaminomethylideneamino)-2-(3-methylbutoxy)benzoic acid
SMILESCC(=O)Nc1cc(OCCC(C)C)c(C(=O)O)cc1N=C(N)N
InChIInChI=1S/C15H22N4O4/c1-8(2)4-5-23-13-7-12(18-9(3)20)11(19-15(16)17)6-10(13)14(21)22/h6-8H,4-5H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)
InChIKeyDYOCCBRUFJKEHE-UHFFFAOYSA-N
XLogP1.67
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-(diaminomethylideneamino)-2-(3-methylbutoxy)benzoic acid?
The IUPAC name of 4-acetamido-5-(diaminomethylideneamino)-2-(3-methylbutoxy)benzoic acid (CID 44576317) is 4-acetamido-5-(diaminomethylideneamino)-2-(3-methylbutoxy)benzoic acid.
What is the SMILES notation for 4-acetamido-5-(diaminomethylideneamino)-2-(3-methylbutoxy)benzoic acid?
The canonical SMILES for 4-acetamido-5-(diaminomethylideneamino)-2-(3-methylbutoxy)benzoic acid is CC(=O)Nc1cc(OCCC(C)C)c(C(=O)O)cc1N=C(N)N.
What is the InChIKey of 4-acetamido-5-(diaminomethylideneamino)-2-(3-methylbutoxy)benzoic acid?
The InChIKey is DYOCCBRUFJKEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-8(2)4-5-23-13-7-12(18-9(3)20)11(19-15(16)17)6-10(13)14(21)22/h6-8H,4-5H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19).
What are the key properties of 4-acetamido-5-(diaminomethylideneamino)-2-(3-methylbutoxy)benzoic acid?
4-acetamido-5-(diaminomethylideneamino)-2-(3-methylbutoxy)benzoic acid has a molecular weight of 322.37 g/mol, XLogP of 1.67, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-(diaminomethylideneamino)-2-(3-methylbutoxy)benzoic acid is sourced from PubChem (CID 44576317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).