[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 4-(diaminomethylideneamino)benzoate

C22H27N5O3 — CID 10549475

IUPAC[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCC(C)N1CCN(C(=O)c2ccc(OC(=O)c3ccc(N=C(N)N)cc3)cc2)CC1
InChIInChI=1S/C22H27N5O3/c1-15(2)26-11-13-27(14-12-26)20(28)16-5-9-19(10-6-16)30-21(29)17-3-7-18(8-4-17)25-22(23)24/h3-10,15H,11-14H2,1-2H3,(H4,23,24,25)
InChIKeyKLABHPFICYRWLL-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.98
Rot. Bonds5

About [4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 4-(diaminomethylideneamino)benzoate

[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 10549475) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is [4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID10549475
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCC(C)N1CCN(C(=O)c2ccc(OC(=O)c3ccc(N=C(N)N)cc3)cc2)CC1
InChIInChI=1S/C22H27N5O3/c1-15(2)26-11-13-27(14-12-26)20(28)16-5-9-19(10-6-16)30-21(29)17-3-7-18(8-4-17)25-22(23)24/h3-10,15H,11-14H2,1-2H3,(H4,23,24,25)
InChIKeyKLABHPFICYRWLL-UHFFFAOYSA-N
XLogP1.98
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.98
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 4-(diaminomethylideneamino)benzoate (CID 10549475) is [4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 4-(diaminomethylideneamino)benzoate is CC(C)N1CCN(C(=O)c2ccc(OC(=O)c3ccc(N=C(N)N)cc3)cc2)CC1.
What is the InChIKey of [4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is KLABHPFICYRWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-15(2)26-11-13-27(14-12-26)20(28)16-5-9-19(10-6-16)30-21(29)17-3-7-18(8-4-17)25-22(23)24/h3-10,15H,11-14H2,1-2H3,(H4,23,24,25).
What are the key properties of [4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 4-(diaminomethylideneamino)benzoate?
[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 409.49 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 10549475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).