[4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate

C21H24N4O3 — CID 20575346

IUPAC[4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCCC(C)NC(=O)/C=C/c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C21H24N4O3/c1-3-14(2)24-19(26)13-6-15-4-11-18(12-5-15)28-20(27)16-7-9-17(10-8-16)25-21(22)23/h4-14H,3H2,1-2H3,(H,24,26)(H4,22,23,25)/b13-6+
InChIKeyNOZBWFDLGXGXNE-AWNIVKPZSA-N
MW380.45 g/mol
LogP2.74
Rot. Bonds7

About [4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate

[4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 20575346) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is [4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID20575346
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name[4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCCC(C)NC(=O)/C=C/c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C21H24N4O3/c1-3-14(2)24-19(26)13-6-15-4-11-18(12-5-15)28-20(27)16-7-9-17(10-8-16)25-21(22)23/h4-14H,3H2,1-2H3,(H,24,26)(H4,22,23,25)/b13-6+
InChIKeyNOZBWFDLGXGXNE-AWNIVKPZSA-N
XLogP2.74
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.74
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-(butylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575342
[4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57038359
[4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate
CID 12050597
[4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57279430
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134034315
ethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate
CID 12050601
(E)-N-[(2R)-butan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 897562
N-butan-2-yl-3-(4-hydroxyphenyl)prop-2-enamide
CID 73010667
3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]butanoic acid
CID 155107274
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
methyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate
CID 78773339

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate (CID 20575346) is [4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate is CCC(C)NC(=O)/C=C/c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is NOZBWFDLGXGXNE-AWNIVKPZSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-3-14(2)24-19(26)13-6-15-4-11-18(12-5-15)28-20(27)16-7-9-17(10-8-16)25-21(22)23/h4-14H,3H2,1-2H3,(H,24,26)(H4,22,23,25)/b13-6+.
What are the key properties of [4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate?
[4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 380.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 20575346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).