[4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone

C18H22N6O2 — CID 58291381

IUPAC[4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone
SMILESNc1cc(N)cc(C(=O)N2CCN(C(=O)c3cc(N)cc(N)c3)CC2)c1
InChIInChI=1S/C18H22N6O2/c19-13-5-11(6-14(20)9-13)17(25)23-1-2-24(4-3-23)18(26)12-7-15(21)10-16(22)8-12/h5-10H,1-4,19-22H2
InChIKeyLRMMFKRRVQMXFF-UHFFFAOYSA-N
MW354.41 g/mol
LogP0.61
Rot. Bonds2

About [4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone

[4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone (PubChem CID 58291381) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is [4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone.

Molecular Properties

Compound Name[4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone
PubChem CID58291381
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name[4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone
SMILESNc1cc(N)cc(C(=O)N2CCN(C(=O)c3cc(N)cc(N)c3)CC2)c1
InChIInChI=1S/C18H22N6O2/c19-13-5-11(6-14(20)9-13)17(25)23-1-2-24(4-3-23)18(26)12-7-15(21)10-16(22)8-12/h5-10H,1-4,19-22H2
InChIKeyLRMMFKRRVQMXFF-UHFFFAOYSA-N
XLogP0.61
TPSA144.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

aziridin-1-yl-[3,5-bis(aziridine-1-carbonyl)phenyl]methanone
CID 27654
1-[4-(3,5-diaminobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61140461
(3,5-diaminophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107209954
(3,5-diaminophenyl)-pyrrolidin-1-ylmethanone;2-fluorophenol
CID 143923093
(3-amino-5-fluorophenyl)-piperazin-1-ylmethanone
CID 82509521
(3-amino-5-bromophenyl)-morpholin-4-ylmethanone
CID 75537166
3-amino-5-(4,4-difluoropiperidine-1-carbonyl)benzamide
CID 171662837
(3-amino-5-methoxyphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 81090979
[3,5-bis(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 171722697
(3,5-diaminophenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 61093702
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(3,5-diaminophenyl)methanone
CID 107210418
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone?
The IUPAC name of [4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone (CID 58291381) is [4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone.
What is the SMILES notation for [4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone?
The canonical SMILES for [4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone is Nc1cc(N)cc(C(=O)N2CCN(C(=O)c3cc(N)cc(N)c3)CC2)c1.
What is the InChIKey of [4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone?
The InChIKey is LRMMFKRRVQMXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c19-13-5-11(6-14(20)9-13)17(25)23-1-2-24(4-3-23)18(26)12-7-15(21)10-16(22)8-12/h5-10H,1-4,19-22H2.
What are the key properties of [4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone?
[4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone has a molecular weight of 354.41 g/mol, XLogP of 0.61, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone is sourced from PubChem (CID 58291381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).