3-[4-[[3-(diaminomethylideneamino)benzoyl]-methylamino]-2-ethylphenyl]propanoic acid

C20H24N4O3 — CID 70117240

IUPAC3-[4-[[3-(diaminomethylideneamino)benzoyl]-methylamino]-2-ethylphenyl]propanoic acid
SMILESCCc1cc(N(C)C(=O)c2cccc(N=C(N)N)c2)ccc1CCC(=O)O
InChIInChI=1S/C20H24N4O3/c1-3-13-12-17(9-7-14(13)8-10-18(25)26)24(2)19(27)15-5-4-6-16(11-15)23-20(21)22/h4-7,9,11-12H,3,8,10H2,1-2H3,(H,25,26)(H4,21,22,23)
InChIKeyPUVXSLOUUMTWEB-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.45
Rot. Bonds7

About 3-[4-[[3-(diaminomethylideneamino)benzoyl]-methylamino]-2-ethylphenyl]propanoic acid

3-[4-[[3-(diaminomethylideneamino)benzoyl]-methylamino]-2-ethylphenyl]propanoic acid (PubChem CID 70117240) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[4-[[3-(diaminomethylideneamino)benzoyl]-methylamino]-2-ethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(diaminomethylideneamino)benzoyl]-methylamino]-2-ethylphenyl]propanoic acid
PubChem CID70117240
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name3-[4-[[3-(diaminomethylideneamino)benzoyl]-methylamino]-2-ethylphenyl]propanoic acid
SMILESCCc1cc(N(C)C(=O)c2cccc(N=C(N)N)c2)ccc1CCC(=O)O
InChIInChI=1S/C20H24N4O3/c1-3-13-12-17(9-7-14(13)8-10-18(25)26)24(2)19(27)15-5-4-6-16(11-15)23-20(21)22/h4-7,9,11-12H,3,8,10H2,1-2H3,(H,25,26)(H4,21,22,23)
InChIKeyPUVXSLOUUMTWEB-UHFFFAOYSA-N
XLogP2.45
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.45
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(diaminomethylideneamino)benzoyl]-methylamino]-2-ethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(diaminomethylideneamino)benzoyl]-methylamino]-2-ethylphenyl]propanoic acid (CID 70117240) is 3-[4-[[3-(diaminomethylideneamino)benzoyl]-methylamino]-2-ethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(diaminomethylideneamino)benzoyl]-methylamino]-2-ethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(diaminomethylideneamino)benzoyl]-methylamino]-2-ethylphenyl]propanoic acid is CCc1cc(N(C)C(=O)c2cccc(N=C(N)N)c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[[3-(diaminomethylideneamino)benzoyl]-methylamino]-2-ethylphenyl]propanoic acid?
The InChIKey is PUVXSLOUUMTWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-3-13-12-17(9-7-14(13)8-10-18(25)26)24(2)19(27)15-5-4-6-16(11-15)23-20(21)22/h4-7,9,11-12H,3,8,10H2,1-2H3,(H,25,26)(H4,21,22,23).
What are the key properties of 3-[4-[[3-(diaminomethylideneamino)benzoyl]-methylamino]-2-ethylphenyl]propanoic acid?
3-[4-[[3-(diaminomethylideneamino)benzoyl]-methylamino]-2-ethylphenyl]propanoic acid has a molecular weight of 368.44 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(diaminomethylideneamino)benzoyl]-methylamino]-2-ethylphenyl]propanoic acid is sourced from PubChem (CID 70117240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).