2-[3-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]phenyl]acetic acid

C25H23ClN4O5 — CID 89451929

IUPAC2-[3-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]phenyl]acetic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)Nc3cccc(CC(=O)O)c3)c(Cl)c2)cc1
InChIInChI=1S/C25H23ClN4O5/c26-21-14-20(35-24(34)17-4-8-18(9-5-17)30-25(27)28)10-6-16(21)7-11-22(31)29-19-3-1-2-15(12-19)13-23(32)33/h1-6,8-10,12,14H,7,11,13H2,(H,29,31)(H,32,33)(H4,27,28,30)
InChIKeyZOUGVYIXJNSKKV-UHFFFAOYSA-N
MW494.94 g/mol
LogP3.66
Rot. Bonds9

About 2-[3-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]phenyl]acetic acid

2-[3-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]phenyl]acetic acid (PubChem CID 89451929) has the molecular formula C25H23ClN4O5 and a molecular weight of 494.94 g/mol. Its IUPAC name is 2-[3-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]phenyl]acetic acid
PubChem CID89451929
Molecular FormulaC25H23ClN4O5
Molecular Weight494.94 g/mol
Exact Mass494.14
IUPAC Name2-[3-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]phenyl]acetic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)Nc3cccc(CC(=O)O)c3)c(Cl)c2)cc1
InChIInChI=1S/C25H23ClN4O5/c26-21-14-20(35-24(34)17-4-8-18(9-5-17)30-25(27)28)10-6-16(21)7-11-22(31)29-19-3-1-2-15(12-19)13-23(32)33/h1-6,8-10,12,14H,7,11,13H2,(H,29,31)(H,32,33)(H4,27,28,30)
InChIKeyZOUGVYIXJNSKKV-UHFFFAOYSA-N
XLogP3.66
TPSA157.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 53.66
H-Bond Donors ≤ 54
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

[3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 159968217
bis(carbon dioxide);[3-chloro-4-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
CID 176531496
4-[(2S)-2-carboxy-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]ethyl]benzoic acid
CID 71516565
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486
2-[3-[3-(2,5-dimethoxyphenyl)propanoylamino]phenyl]acetic acid
CID 119352036
carbon dioxide;[3-chloro-4-[3-[2-(2,2-dimethylpropyl)anilino]-3-oxopropyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 176542675
[4-[3-[(4-tert-butylphenyl)methylamino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933684
2-[3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl]acetic acid
CID 119351782
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
[4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57078476
(2S)-2-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]butanedioic acid
CID 118292786
[4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 170131573

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]phenyl]acetic acid (CID 89451929) is 2-[3-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]phenyl]acetic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)Nc3cccc(CC(=O)O)c3)c(Cl)c2)cc1.
What is the InChIKey of 2-[3-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]phenyl]acetic acid?
The InChIKey is ZOUGVYIXJNSKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O5/c26-21-14-20(35-24(34)17-4-8-18(9-5-17)30-25(27)28)10-6-16(21)7-11-22(31)29-19-3-1-2-15(12-19)13-23(32)33/h1-6,8-10,12,14H,7,11,13H2,(H,29,31)(H,32,33)(H4,27,28,30).
What are the key properties of 2-[3-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]phenyl]acetic acid?
2-[3-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]phenyl]acetic acid has a molecular weight of 494.94 g/mol, XLogP of 3.66, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]phenyl]acetic acid is sourced from PubChem (CID 89451929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).