[4-[3-(dimethylamino)-3-oxopropanoyl]oxy-3-methylphenyl] 4-(diaminomethylideneamino)benzoate

C20H22N4O5 — CID 15942196

IUPAC[4-[3-(dimethylamino)-3-oxopropanoyl]oxy-3-methylphenyl] 4-(diaminomethylideneamino)benzoate
SMILESCc1cc(OC(=O)c2ccc(N=C(N)N)cc2)ccc1OC(=O)CC(=O)N(C)C
InChIInChI=1S/C20H22N4O5/c1-12-10-15(8-9-16(12)29-18(26)11-17(25)24(2)3)28-19(27)13-4-6-14(7-5-13)23-20(21)22/h4-10H,11H2,1-3H3,(H4,21,22,23)
InChIKeyMSIHFDGIPNFNMI-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.50
Rot. Bonds6

About [4-[3-(dimethylamino)-3-oxopropanoyl]oxy-3-methylphenyl] 4-(diaminomethylideneamino)benzoate

[4-[3-(dimethylamino)-3-oxopropanoyl]oxy-3-methylphenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 15942196) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is [4-[3-(dimethylamino)-3-oxopropanoyl]oxy-3-methylphenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[4-[3-(dimethylamino)-3-oxopropanoyl]oxy-3-methylphenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID15942196
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name[4-[3-(dimethylamino)-3-oxopropanoyl]oxy-3-methylphenyl] 4-(diaminomethylideneamino)benzoate
SMILESCc1cc(OC(=O)c2ccc(N=C(N)N)cc2)ccc1OC(=O)CC(=O)N(C)C
InChIInChI=1S/C20H22N4O5/c1-12-10-15(8-9-16(12)29-18(26)11-17(25)24(2)3)28-19(27)13-4-6-14(7-5-13)23-20(21)22/h4-10H,11H2,1-3H3,(H4,21,22,23)
InChIKeyMSIHFDGIPNFNMI-UHFFFAOYSA-N
XLogP1.50
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
CID 10113805
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
(2S)-2-[[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-methylphenyl]methylamino]sulfanyl-methylamino]butanedioic acid
CID 155107173
[4-(4-acetyloxy-2-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 58960600
[4-[ethyl(propan-2-yl)sulfamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575364
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
[4-[ethyl(methyl)sulfamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575328
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid
CID 155107273
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392
[3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate
CID 170539195
[4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575327

Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)-3-oxopropanoyl]oxy-3-methylphenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [4-[3-(dimethylamino)-3-oxopropanoyl]oxy-3-methylphenyl] 4-(diaminomethylideneamino)benzoate (CID 15942196) is [4-[3-(dimethylamino)-3-oxopropanoyl]oxy-3-methylphenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [4-[3-(dimethylamino)-3-oxopropanoyl]oxy-3-methylphenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [4-[3-(dimethylamino)-3-oxopropanoyl]oxy-3-methylphenyl] 4-(diaminomethylideneamino)benzoate is Cc1cc(OC(=O)c2ccc(N=C(N)N)cc2)ccc1OC(=O)CC(=O)N(C)C.
What is the InChIKey of [4-[3-(dimethylamino)-3-oxopropanoyl]oxy-3-methylphenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is MSIHFDGIPNFNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-12-10-15(8-9-16(12)29-18(26)11-17(25)24(2)3)28-19(27)13-4-6-14(7-5-13)23-20(21)22/h4-10H,11H2,1-3H3,(H4,21,22,23).
What are the key properties of [4-[3-(dimethylamino)-3-oxopropanoyl]oxy-3-methylphenyl] 4-(diaminomethylideneamino)benzoate?
[4-[3-(dimethylamino)-3-oxopropanoyl]oxy-3-methylphenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 398.42 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(dimethylamino)-3-oxopropanoyl]oxy-3-methylphenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 15942196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).