[4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate

C21H26N4O3 — CID 57279430

IUPAC[4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCCC(C(=O)NC(C)C)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C21H26N4O3/c1-4-18(19(26)24-13(2)3)14-7-11-17(12-8-14)28-20(27)15-5-9-16(10-6-15)25-21(22)23/h5-13,18H,4H2,1-3H3,(H,24,26)(H4,22,23,25)
InChIKeyQRCHFHNTGGXCLF-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.83
Rot. Bonds7

About [4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate

[4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 57279430) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is [4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID57279430
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name[4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCCC(C(=O)NC(C)C)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C21H26N4O3/c1-4-18(19(26)24-13(2)3)14-7-11-17(12-8-14)28-20(27)15-5-9-16(10-6-15)25-21(22)23/h5-13,18H,4H2,1-3H3,(H,24,26)(H4,22,23,25)
InChIKeyQRCHFHNTGGXCLF-UHFFFAOYSA-N
XLogP2.83
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.83
H-Bond Donors ≤ 53
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

[4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57038359
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
[4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575346
[4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555156
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid
CID 155107273
[4-[ethyl(propan-2-yl)sulfamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575364
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]butanoic acid
CID 155107274
[4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555150
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392
[4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57078476

Frequently Asked Questions

What is the IUPAC name of [4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate (CID 57279430) is [4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate is CCC(C(=O)NC(C)C)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of [4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is QRCHFHNTGGXCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-4-18(19(26)24-13(2)3)14-7-11-17(12-8-14)28-20(27)15-5-9-16(10-6-15)25-21(22)23/h5-13,18H,4H2,1-3H3,(H,24,26)(H4,22,23,25).
What are the key properties of [4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate?
[4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 382.46 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 57279430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).