N-[3-[[(1E,3Z)-2-bromo-1-[1-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]ethylideneamino]hexa-1,3-dien-3-yl]amino]propyl]cyclobutanecarboxamide

C29H45BrN6O — CID 155745767

IUPACN-[3-[[(1E,3Z)-2-bromo-1-[1-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]ethylideneamino]hexa-1,3-dien-3-yl]amino]propyl]cyclobutanecarboxamide
SMILESCC/C=C(NCCCNC(=O)C1CCC1)/C(Br)=C\N=C(/C)Nc1ccc(N2CCN(C)CC2)cc1CC
InChIInChI=1S/C29H45BrN6O/c1-5-9-28(31-14-8-15-32-29(37)24-10-7-11-24)26(30)21-33-22(3)34-27-13-12-25(20-23(27)6-2)36-18-16-35(4)17-19-36/h9,12-13,20-21,24,31H,5-8,10-11,14-19H2,1-4H3,(H,32,37)(H,33,34)/b26-21+,28-9-
InChIKeyZTACZHMBSSAROP-GQJMCIKZSA-N
MW573.62 g/mol
LogP5.26
Rot. Bonds12

About N-[3-[[(1E,3Z)-2-bromo-1-[1-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]ethylideneamino]hexa-1,3-dien-3-yl]amino]propyl]cyclobutanecarboxamide

N-[3-[[(1E,3Z)-2-bromo-1-[1-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]ethylideneamino]hexa-1,3-dien-3-yl]amino]propyl]cyclobutanecarboxamide (PubChem CID 155745767) has the molecular formula C29H45BrN6O and a molecular weight of 573.62 g/mol. Its IUPAC name is N-[3-[[(1E,3Z)-2-bromo-1-[1-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]ethylideneamino]hexa-1,3-dien-3-yl]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[(1E,3Z)-2-bromo-1-[1-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]ethylideneamino]hexa-1,3-dien-3-yl]amino]propyl]cyclobutanecarboxamide
PubChem CID155745767
Molecular FormulaC29H45BrN6O
Molecular Weight573.62 g/mol
Exact Mass572.28
IUPAC NameN-[3-[[(1E,3Z)-2-bromo-1-[1-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]ethylideneamino]hexa-1,3-dien-3-yl]amino]propyl]cyclobutanecarboxamide
SMILESCC/C=C(NCCCNC(=O)C1CCC1)/C(Br)=C\N=C(/C)Nc1ccc(N2CCN(C)CC2)cc1CC
InChIInChI=1S/C29H45BrN6O/c1-5-9-28(31-14-8-15-32-29(37)24-10-7-11-24)26(30)21-33-22(3)34-27-13-12-25(20-23(27)6-2)36-18-16-35(4)17-19-36/h9,12-13,20-21,24,31H,5-8,10-11,14-19H2,1-4H3,(H,32,37)(H,33,34)/b26-21+,28-9-
InChIKeyZTACZHMBSSAROP-GQJMCIKZSA-N
XLogP5.26
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[3-[[(1E,3Z)-2-bromo-1-[1-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]ethylideneamino]hexa-1,3-dien-3-yl]amino]propyl]cyclobutanecarboxamide with MolForge

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Related Compounds

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
N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 155414774
N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide
CID 155414858
N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]cyclopropanecarboxamide
CID 16889244
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclobutanecarboxamide
CID 38440971
N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-(5-oxo-2,6-diazaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
CID 177204225
N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
CID 177204234
1-(3-ethyl-4-methylphenyl)-4-methylpiperazine
CID 142939329
N-(2-methoxy-5-piperidin-1-ylphenyl)cyclobutanecarboxamide
CID 110426214
N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]cyclohexanecarboxamide
CID 4787565
N-[3-(2-ethylpiperidin-1-yl)propyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384777
N-[3-(2-ethylpiperidin-1-yl)propyl]cyclopentanecarboxamide
CID 133199610

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1E,3Z)-2-bromo-1-[1-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]ethylideneamino]hexa-1,3-dien-3-yl]amino]propyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[(1E,3Z)-2-bromo-1-[1-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]ethylideneamino]hexa-1,3-dien-3-yl]amino]propyl]cyclobutanecarboxamide (CID 155745767) is N-[3-[[(1E,3Z)-2-bromo-1-[1-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]ethylideneamino]hexa-1,3-dien-3-yl]amino]propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[(1E,3Z)-2-bromo-1-[1-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]ethylideneamino]hexa-1,3-dien-3-yl]amino]propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[(1E,3Z)-2-bromo-1-[1-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]ethylideneamino]hexa-1,3-dien-3-yl]amino]propyl]cyclobutanecarboxamide is CC/C=C(NCCCNC(=O)C1CCC1)/C(Br)=C\N=C(/C)Nc1ccc(N2CCN(C)CC2)cc1CC.
What is the InChIKey of N-[3-[[(1E,3Z)-2-bromo-1-[1-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]ethylideneamino]hexa-1,3-dien-3-yl]amino]propyl]cyclobutanecarboxamide?
The InChIKey is ZTACZHMBSSAROP-GQJMCIKZSA-N. The full InChI is InChI=1S/C29H45BrN6O/c1-5-9-28(31-14-8-15-32-29(37)24-10-7-11-24)26(30)21-33-22(3)34-27-13-12-25(20-23(27)6-2)36-18-16-35(4)17-19-36/h9,12-13,20-21,24,31H,5-8,10-11,14-19H2,1-4H3,(H,32,37)(H,33,34)/b26-21+,28-9-.
What are the key properties of N-[3-[[(1E,3Z)-2-bromo-1-[1-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]ethylideneamino]hexa-1,3-dien-3-yl]amino]propyl]cyclobutanecarboxamide?
N-[3-[[(1E,3Z)-2-bromo-1-[1-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]ethylideneamino]hexa-1,3-dien-3-yl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 573.62 g/mol, XLogP of 5.26, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1E,3Z)-2-bromo-1-[1-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]ethylideneamino]hexa-1,3-dien-3-yl]amino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 155745767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).