[3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate

C24H22ClN3O3 — CID 159968217

IUPAC[3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCc1cccc(CC(=O)Cc2ccc(OC(=O)c3ccc(N=C(N)N)cc3)cc2Cl)c1
InChIInChI=1S/C24H22ClN3O3/c1-15-3-2-4-16(11-15)12-20(29)13-18-7-10-21(14-22(18)25)31-23(30)17-5-8-19(9-6-17)28-24(26)27/h2-11,14H,12-13H2,1H3,(H4,26,27,28)
InChIKeyFYKYHHVLSOQWGC-UHFFFAOYSA-N
MW435.91 g/mol
LogP4.13
Rot. Bonds7

About [3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate

[3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 159968217) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is [3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID159968217
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Name[3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCc1cccc(CC(=O)Cc2ccc(OC(=O)c3ccc(N=C(N)N)cc3)cc2Cl)c1
InChIInChI=1S/C24H22ClN3O3/c1-15-3-2-4-16(11-15)12-20(29)13-18-7-10-21(14-22(18)25)31-23(30)17-5-8-19(9-6-17)28-24(26)27/h2-11,14H,12-13H2,1H3,(H4,26,27,28)
InChIKeyFYKYHHVLSOQWGC-UHFFFAOYSA-N
XLogP4.13
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[3-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]phenyl]acetic acid
CID 89451929
carbon dioxide;(2S)-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-ethylamino]-3-phenylpropanoic acid;hydrochloride
CID 176532030
4-[(2S)-2-carboxy-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]ethyl]benzoic acid
CID 71516565
bis(carbon dioxide);[3-chloro-4-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
CID 176531496
1-(4-bromo-2-chlorophenyl)-3-(3-methylphenyl)propan-2-one
CID 113471183
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
2-[[2-[4-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]acetyl]-[2-(3-aminooxycarbonylphenyl)ethyl]amino]acetic acid
CID 90291203
3-[[(2-aminooxy-2-oxoethyl)-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid
CID 90291207
[3-(C-ethoxycarbonyl-N-methoxycarbonimidoyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 54442599
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
CID 90435507

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate (CID 159968217) is [3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate is Cc1cccc(CC(=O)Cc2ccc(OC(=O)c3ccc(N=C(N)N)cc3)cc2Cl)c1.
What is the InChIKey of [3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is FYKYHHVLSOQWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-15-3-2-4-16(11-15)12-20(29)13-18-7-10-21(14-22(18)25)31-23(30)17-5-8-19(9-6-17)28-24(26)27/h2-11,14H,12-13H2,1H3,(H4,26,27,28).
What are the key properties of [3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate?
[3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 435.91 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 159968217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).