N-[3-[[(E)-C-[(E)-1-bromo-2-(methylideneamino)ethenyl]-N-[[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]methyl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide

C27H40BrN7O — CID 155745790

IUPACN-[3-[[(E)-C-[(E)-1-bromo-2-(methylideneamino)ethenyl]-N-[[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]methyl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide
SMILESC=N/C=C(Br)\C(=N/CNc1ccc(N2CCN(C)CC2)cc1C1CC1)NCCCNC(=O)C1CCC1
InChIInChI=1S/C27H40BrN7O/c1-29-18-24(28)26(30-11-4-12-31-27(36)21-5-3-6-21)33-19-32-25-10-9-22(17-23(25)20-7-8-20)35-15-13-34(2)14-16-35/h9-10,17-18,20-21,32H,1,3-8,11-16,19H2,2H3,(H,30,33)(H,31,36)/b24-18+
InChIKeyNYKMLQNRFCLSOL-HKOYGPOVSA-N
MW558.57 g/mol
LogP3.92
Rot. Bonds12

About N-[3-[[(E)-C-[(E)-1-bromo-2-(methylideneamino)ethenyl]-N-[[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]methyl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide

N-[3-[[(E)-C-[(E)-1-bromo-2-(methylideneamino)ethenyl]-N-[[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]methyl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide (PubChem CID 155745790) has the molecular formula C27H40BrN7O and a molecular weight of 558.57 g/mol. Its IUPAC name is N-[3-[[(E)-C-[(E)-1-bromo-2-(methylideneamino)ethenyl]-N-[[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]methyl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[(E)-C-[(E)-1-bromo-2-(methylideneamino)ethenyl]-N-[[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]methyl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide
PubChem CID155745790
Molecular FormulaC27H40BrN7O
Molecular Weight558.57 g/mol
Exact Mass557.25
IUPAC NameN-[3-[[(E)-C-[(E)-1-bromo-2-(methylideneamino)ethenyl]-N-[[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]methyl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide
SMILESC=N/C=C(Br)\C(=N/CNc1ccc(N2CCN(C)CC2)cc1C1CC1)NCCCNC(=O)C1CCC1
InChIInChI=1S/C27H40BrN7O/c1-29-18-24(28)26(30-11-4-12-31-27(36)21-5-3-6-21)33-19-32-25-10-9-22(17-23(25)20-7-8-20)35-15-13-34(2)14-16-35/h9-10,17-18,20-21,32H,1,3-8,11-16,19H2,2H3,(H,30,33)(H,31,36)/b24-18+
InChIKeyNYKMLQNRFCLSOL-HKOYGPOVSA-N
XLogP3.92
TPSA84.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.57
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-C-[(E)-1-bromo-2-(methylideneamino)ethenyl]-N-[[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]methyl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[(E)-C-[(E)-1-bromo-2-(methylideneamino)ethenyl]-N-[[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]methyl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide (CID 155745790) is N-[3-[[(E)-C-[(E)-1-bromo-2-(methylideneamino)ethenyl]-N-[[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]methyl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[(E)-C-[(E)-1-bromo-2-(methylideneamino)ethenyl]-N-[[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]methyl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[(E)-C-[(E)-1-bromo-2-(methylideneamino)ethenyl]-N-[[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]methyl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide is C=N/C=C(Br)\C(=N/CNc1ccc(N2CCN(C)CC2)cc1C1CC1)NCCCNC(=O)C1CCC1.
What is the InChIKey of N-[3-[[(E)-C-[(E)-1-bromo-2-(methylideneamino)ethenyl]-N-[[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]methyl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide?
The InChIKey is NYKMLQNRFCLSOL-HKOYGPOVSA-N. The full InChI is InChI=1S/C27H40BrN7O/c1-29-18-24(28)26(30-11-4-12-31-27(36)21-5-3-6-21)33-19-32-25-10-9-22(17-23(25)20-7-8-20)35-15-13-34(2)14-16-35/h9-10,17-18,20-21,32H,1,3-8,11-16,19H2,2H3,(H,30,33)(H,31,36)/b24-18+.
What are the key properties of N-[3-[[(E)-C-[(E)-1-bromo-2-(methylideneamino)ethenyl]-N-[[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]methyl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide?
N-[3-[[(E)-C-[(E)-1-bromo-2-(methylideneamino)ethenyl]-N-[[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]methyl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 558.57 g/mol, XLogP of 3.92, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-C-[(E)-1-bromo-2-(methylideneamino)ethenyl]-N-[[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]methyl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 155745790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).