3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid

C18H20N4O3 — CID 21191400

IUPAC3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1
InChIInChI=1S/C18H20N4O3/c1-11(9-16(23)24)12-5-7-14(8-6-12)21-17(25)13-3-2-4-15(10-13)22-18(19)20/h2-8,10-11H,9H2,1H3,(H,21,25)(H,23,24)(H4,19,20,22)
InChIKeyOJEAMQDYLOFRBE-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.42
Rot. Bonds6

About 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid

3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid (PubChem CID 21191400) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid
PubChem CID21191400
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1
InChIInChI=1S/C18H20N4O3/c1-11(9-16(23)24)12-5-7-14(8-6-12)21-17(25)13-3-2-4-15(10-13)22-18(19)20/h2-8,10-11H,9H2,1H3,(H,21,25)(H,23,24)(H4,19,20,22)
InChIKeyOJEAMQDYLOFRBE-UHFFFAOYSA-N
XLogP2.42
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.42
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-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268590
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid
CID 10274564
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid
CID 70112147
[1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten
CID 59959764
(2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid
CID 70098881
carbonic acid;N-(4-cyclopropylphenyl)-3-(diaminomethylideneamino)benzamide
CID 70184626
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
CID 20745219
propan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate
CID 135723165
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
methyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methoxyphenyl]-2-(propan-2-yloxycarbonylamino)propanoate
CID 20667119
3-amino-N-(4-butan-2-ylphenyl)benzamide
CID 20667037

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid (CID 21191400) is 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid is CC(CC(=O)O)c1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1.
What is the InChIKey of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid?
The InChIKey is OJEAMQDYLOFRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11(9-16(23)24)12-5-7-14(8-6-12)21-17(25)13-3-2-4-15(10-13)22-18(19)20/h2-8,10-11H,9H2,1H3,(H,21,25)(H,23,24)(H4,19,20,22).
What are the key properties of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid?
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid has a molecular weight of 340.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 21191400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).