3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid

C19H22N4O3 — CID 21191385

IUPAC3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCCc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C19H22N4O3/c20-19(21)23-16-3-1-2-15(12-16)18(26)22-11-10-14-6-4-13(5-7-14)8-9-17(24)25/h1-7,12H,8-11H2,(H,22,26)(H,24,25)(H4,20,21,23)
InChIKeyZNMIIQUFBDWOCZ-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.58
Rot. Bonds8

About 3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid

3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid (PubChem CID 21191385) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid
PubChem CID21191385
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCCc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C19H22N4O3/c20-19(21)23-16-3-1-2-15(12-16)18(26)22-11-10-14-6-4-13(5-7-14)8-9-17(24)25/h1-7,12H,8-11H2,(H,22,26)(H,24,25)(H4,20,21,23)
InChIKeyZNMIIQUFBDWOCZ-UHFFFAOYSA-N
XLogP1.58
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[amino-(diaminomethylideneamino)methylidene]amino]-N-(2-phenylethyl)benzamide
CID 168602932
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
3-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid
CID 90778594
3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid
CID 57127045
2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid
CID 70211014
3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid
CID 91503513
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474
3-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid
CID 70070440
3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid
CID 70060057
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
1-N,3-N-bis[2-(4-chlorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 1242332
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid (CID 21191385) is 3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid is NC(N)=Nc1cccc(C(=O)NCCc2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid?
The InChIKey is ZNMIIQUFBDWOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c20-19(21)23-16-3-1-2-15(12-16)18(26)22-11-10-14-6-4-13(5-7-14)8-9-17(24)25/h1-7,12H,8-11H2,(H,22,26)(H,24,25)(H4,20,21,23).
What are the key properties of 3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid?
3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid has a molecular weight of 354.41 g/mol, XLogP of 1.58, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 21191385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).