ethyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperazine-1-carboxylate

C16H23N7O3 — CID 168603515

IUPACethyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2/N=C(/N)N=C(N)N)CC1
InChIInChI=1S/C16H23N7O3/c1-2-26-16(25)23-9-7-22(8-10-23)13(24)11-5-3-4-6-12(11)20-15(19)21-14(17)18/h3-6H,2,7-10H2,1H3,(H6,17,18,19,20,21)
InChIKeyZNMGVCTXMHSBKL-UHFFFAOYSA-N
MW361.41 g/mol
LogP-0.18
Rot. Bonds3

About ethyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperazine-1-carboxylate

ethyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperazine-1-carboxylate (PubChem CID 168603515) has the molecular formula C16H23N7O3 and a molecular weight of 361.41 g/mol. Its IUPAC name is ethyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperazine-1-carboxylate
PubChem CID168603515
Molecular FormulaC16H23N7O3
Molecular Weight361.41 g/mol
Exact Mass361.19
IUPAC Nameethyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2/N=C(/N)N=C(N)N)CC1
InChIInChI=1S/C16H23N7O3/c1-2-26-16(25)23-9-7-22(8-10-23)13(24)11-5-3-4-6-12(11)20-15(19)21-14(17)18/h3-6H,2,7-10H2,1H3,(H6,17,18,19,20,21)
InChIKeyZNMGVCTXMHSBKL-UHFFFAOYSA-N
XLogP-0.18
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 5-0.18
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'}

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Related Compounds

ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperidine-3-carboxylate
CID 168604204
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
tert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate
CID 169367425
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 4-(2-fluoro-3-methylbenzoyl)piperazine-1-carboxylate
CID 80710422
ethyl 1-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperidine-4-carboxylate
CID 169367907
ethyl 4-(2-anilinobenzoyl)piperazine-1-carboxylate
CID 25344409
ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate
CID 103975216
ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 3152307
ethyl 4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 84574983
ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311910
ethyl 4-[2-[[2-(benzenesulfonyl)acetyl]amino]benzoyl]piperazine-1-carboxylate
CID 17312299

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperazine-1-carboxylate (CID 168603515) is ethyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccccc2/N=C(/N)N=C(N)N)CC1.
What is the InChIKey of ethyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is ZNMGVCTXMHSBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O3/c1-2-26-16(25)23-9-7-22(8-10-23)13(24)11-5-3-4-6-12(11)20-15(19)21-14(17)18/h3-6H,2,7-10H2,1H3,(H6,17,18,19,20,21).
What are the key properties of ethyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperazine-1-carboxylate?
ethyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 361.41 g/mol, XLogP of -0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 168603515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).