[3,5-bis[(E)-(diaminomethylhydrazinylidene)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone

C21H30N10O — CID 164810264

IUPAC[3,5-bis[(E)-(diaminomethylhydrazinylidene)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESNC(N)N/N=C/c1cc(/C=N/NC(N)N)cc(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C21H30N10O/c22-20(23)28-26-13-15-10-16(14-27-29-21(24)25)12-17(11-15)19(32)31-8-6-30(7-9-31)18-4-2-1-3-5-18/h1-5,10-14,20-21,28-29H,6-9,22-25H2/b26-13+,27-14+
InChIKeyACDQKQHEUPAGLG-BMNRKXRESA-N
MW438.54 g/mol
LogP-1.10
Rot. Bonds8

About [3,5-bis[(E)-(diaminomethylhydrazinylidene)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone

[3,5-bis[(E)-(diaminomethylhydrazinylidene)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 164810264) has the molecular formula C21H30N10O and a molecular weight of 438.54 g/mol. Its IUPAC name is [3,5-bis[(E)-(diaminomethylhydrazinylidene)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3,5-bis[(E)-(diaminomethylhydrazinylidene)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID164810264
Molecular FormulaC21H30N10O
Molecular Weight438.54 g/mol
Exact Mass438.26
IUPAC Name[3,5-bis[(E)-(diaminomethylhydrazinylidene)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESNC(N)N/N=C/c1cc(/C=N/NC(N)N)cc(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C21H30N10O/c22-20(23)28-26-13-15-10-16(14-27-29-21(24)25)12-17(11-15)19(32)31-8-6-30(7-9-31)18-4-2-1-3-5-18/h1-5,10-14,20-21,28-29H,6-9,22-25H2/b26-13+,27-14+
InChIKeyACDQKQHEUPAGLG-BMNRKXRESA-N
XLogP-1.10
TPSA176.41 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 5-1.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 4806675
amino 3-[[(E)-[4-(4-phenylpiperazin-1-yl)phenyl]methylideneamino]carbamoyl]benzoate
CID 143217387
N-[3-acetamido-5-(4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 17489391
N-[(4-chlorophenyl)methylideneamino]-4-phenylpiperazine-1-carboxamide
CID 132770474
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907
(4-amino-3-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 18069676
(E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17111640
[4-(3,4-difluorophenyl)piperazin-1-yl]-phenylmethanone
CID 113081342
[3-(dimethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 2598413
4-(4-phenylpiperazine-1-carbonyl)-N-propan-2-ylbenzamide
CID 109043114
N-butan-2-yl-3-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109051475

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(E)-(diaminomethylhydrazinylidene)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [3,5-bis[(E)-(diaminomethylhydrazinylidene)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone (CID 164810264) is [3,5-bis[(E)-(diaminomethylhydrazinylidene)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [3,5-bis[(E)-(diaminomethylhydrazinylidene)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [3,5-bis[(E)-(diaminomethylhydrazinylidene)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone is NC(N)N/N=C/c1cc(/C=N/NC(N)N)cc(C(=O)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of [3,5-bis[(E)-(diaminomethylhydrazinylidene)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is ACDQKQHEUPAGLG-BMNRKXRESA-N. The full InChI is InChI=1S/C21H30N10O/c22-20(23)28-26-13-15-10-16(14-27-29-21(24)25)12-17(11-15)19(32)31-8-6-30(7-9-31)18-4-2-1-3-5-18/h1-5,10-14,20-21,28-29H,6-9,22-25H2/b26-13+,27-14+.
What are the key properties of [3,5-bis[(E)-(diaminomethylhydrazinylidene)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone?
[3,5-bis[(E)-(diaminomethylhydrazinylidene)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 438.54 g/mol, XLogP of -1.10, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(E)-(diaminomethylhydrazinylidene)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 164810264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).