4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-(dipropylamino)-2-oxoethyl]benzoic acid

C23H28N4O5 — CID 21437847

IUPAC4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-(dipropylamino)-2-oxoethyl]benzoic acid
SMILESCCCN(CCC)C(=O)Cc1cc(OC(=O)c2ccc(N=C(N)N)cc2)ccc1C(=O)O
InChIInChI=1S/C23H28N4O5/c1-3-11-27(12-4-2)20(28)14-16-13-18(9-10-19(16)21(29)30)32-22(31)15-5-7-17(8-6-15)26-23(24)25/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,29,30)(H4,24,25,26)
InChIKeyMEITZRYEAFJXHU-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.70
Rot. Bonds10

About 4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-(dipropylamino)-2-oxoethyl]benzoic acid

4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-(dipropylamino)-2-oxoethyl]benzoic acid (PubChem CID 21437847) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-(dipropylamino)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-(dipropylamino)-2-oxoethyl]benzoic acid
PubChem CID21437847
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-(dipropylamino)-2-oxoethyl]benzoic acid
SMILESCCCN(CCC)C(=O)Cc1cc(OC(=O)c2ccc(N=C(N)N)cc2)ccc1C(=O)O
InChIInChI=1S/C23H28N4O5/c1-3-11-27(12-4-2)20(28)14-16-13-18(9-10-19(16)21(29)30)32-22(31)15-5-7-17(8-6-15)26-23(24)25/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,29,30)(H4,24,25,26)
InChIKeyMEITZRYEAFJXHU-UHFFFAOYSA-N
XLogP2.70
TPSA148.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(Methoxycarbonyl)phenyl 4-carbamimidamidobenzoate--hydrogen chloride (1/1)
CID 13245401
(2S)-2-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-phenylphenyl]acetyl]amino]-3-phenylpropanoic acid
CID 117787631
(2S)-2-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-(trifluoromethyl)phenyl]acetyl]amino]-3-phenylpropanoic acid
CID 117787637
(2S)-2-[[2-[2-cyclopropyl-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]-3-phenylpropanoic acid
CID 117787645
(2S)-2-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
CID 168270890
(2S)-2-[[2-[4-[4-(diaminomethylideneamino)-2-methylbenzoyl]oxyphenyl]acetyl]amino]butanedioic acid
CID 168280480
4'-Carbomethoxyphenyl 4-guanidinobenzoate
CID 33346
4-[4-(Hexadecylamino)benzoyl]oxybenzoic acid
CID 23457749
N,N-Dimethylcarbamoyl-4-(4-guanidinobenzyloxy)phenyl acetate methane sulfate
CID 137379
4'-Carboxyphenyl 4-guanidinobenzoate
CID 6453484
4'-Carboethoxyphenyl 4-guanidinobenzoate
CID 55903
3-[[Carboxymethyl-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxy-2,6-difluorophenyl]propanoyl]amino]methyl]benzoic acid
CID 117787688

Frequently Asked Questions

What is the IUPAC name of 4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-(dipropylamino)-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-(dipropylamino)-2-oxoethyl]benzoic acid (CID 21437847) is 4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-(dipropylamino)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-(dipropylamino)-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-(dipropylamino)-2-oxoethyl]benzoic acid is CCCN(CCC)C(=O)Cc1cc(OC(=O)c2ccc(N=C(N)N)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-(dipropylamino)-2-oxoethyl]benzoic acid?
The InChIKey is MEITZRYEAFJXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-3-11-27(12-4-2)20(28)14-16-13-18(9-10-19(16)21(29)30)32-22(31)15-5-7-17(8-6-15)26-23(24)25/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,29,30)(H4,24,25,26).
What are the key properties of 4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-(dipropylamino)-2-oxoethyl]benzoic acid?
4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-(dipropylamino)-2-oxoethyl]benzoic acid has a molecular weight of 440.50 g/mol, XLogP of 2.70, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-(dipropylamino)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 21437847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).