1-[4-[[amino-[[2-[2-[5-bromo-3-[(Z)-2-cyclopropylethenyl]-2-methylphenyl]ethyl]-3-fluorobenzoyl]amino]methylidene]amino]butyl]piperidine-4-carboxamide

C32H41BrFN5O2 — CID 89155268

IUPAC1-[4-[[amino-[[2-[2-[5-bromo-3-[(Z)-2-cyclopropylethenyl]-2-methylphenyl]ethyl]-3-fluorobenzoyl]amino]methylidene]amino]butyl]piperidine-4-carboxamide
SMILESCc1c(/C=C\C2CC2)cc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/CCCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C32H41BrFN5O2/c1-21-24(10-9-22-7-8-22)19-26(33)20-25(21)11-12-27-28(5-4-6-29(27)34)31(41)38-32(36)37-15-2-3-16-39-17-13-23(14-18-39)30(35)40/h4-6,9-10,19-20,22-23H,2-3,7-8,11-18H2,1H3,(H2,35,40)(H3,36,37,38,41)/b10-9-
InChIKeyYLNLEUJXECKFBF-KTKRTIGZSA-N
MW626.62 g/mol
LogP5.13
Rot. Bonds12

About 1-[4-[[amino-[[2-[2-[5-bromo-3-[(Z)-2-cyclopropylethenyl]-2-methylphenyl]ethyl]-3-fluorobenzoyl]amino]methylidene]amino]butyl]piperidine-4-carboxamide

1-[4-[[amino-[[2-[2-[5-bromo-3-[(Z)-2-cyclopropylethenyl]-2-methylphenyl]ethyl]-3-fluorobenzoyl]amino]methylidene]amino]butyl]piperidine-4-carboxamide (PubChem CID 89155268) has the molecular formula C32H41BrFN5O2 and a molecular weight of 626.62 g/mol. Its IUPAC name is 1-[4-[[amino-[[2-[2-[5-bromo-3-[(Z)-2-cyclopropylethenyl]-2-methylphenyl]ethyl]-3-fluorobenzoyl]amino]methylidene]amino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[amino-[[2-[2-[5-bromo-3-[(Z)-2-cyclopropylethenyl]-2-methylphenyl]ethyl]-3-fluorobenzoyl]amino]methylidene]amino]butyl]piperidine-4-carboxamide
PubChem CID89155268
Molecular FormulaC32H41BrFN5O2
Molecular Weight626.62 g/mol
Exact Mass625.24
IUPAC Name1-[4-[[amino-[[2-[2-[5-bromo-3-[(Z)-2-cyclopropylethenyl]-2-methylphenyl]ethyl]-3-fluorobenzoyl]amino]methylidene]amino]butyl]piperidine-4-carboxamide
SMILESCc1c(/C=C\C2CC2)cc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/CCCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C32H41BrFN5O2/c1-21-24(10-9-22-7-8-22)19-26(33)20-25(21)11-12-27-28(5-4-6-29(27)34)31(41)38-32(36)37-15-2-3-16-39-17-13-23(14-18-39)30(35)40/h4-6,9-10,19-20,22-23H,2-3,7-8,11-18H2,1H3,(H2,35,40)(H3,36,37,38,41)/b10-9-
InChIKeyYLNLEUJXECKFBF-KTKRTIGZSA-N
XLogP5.13
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.62
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[2-(5-bromo-3-ethenyl-2-hydroxyphenyl)ethyl]-3-fluoro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide
CID 142904691
2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-pyrrolidin-1-ylpentyl)carbamimidoyl]benzamide
CID 10030269
2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide
CID 10347411
2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide
CID 142904692
1-[4-[[amino-(2,6-diethylanilino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111060530
N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
CID 59701004
2-[2-(4-bromo-2-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)ethyl]-3-fluoro-N-[N'-[(2E,4E)-5-methyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]carbamimidoyl]benzamide
CID 142904760
2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid
CID 59701026
2-[2-(5-bromo-2-butylphenyl)ethyl]-3-ethoxy-N-[N'-[4-[methyl(propyl)amino]butyl]carbamimidoyl]benzamide;ethane
CID 142904737
1-[4-[[amino-(butan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 110927221
1-[2-[(2,6-difluorophenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 16909292
1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111060520

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[amino-[[2-[2-[5-bromo-3-[(Z)-2-cyclopropylethenyl]-2-methylphenyl]ethyl]-3-fluorobenzoyl]amino]methylidene]amino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[amino-[[2-[2-[5-bromo-3-[(Z)-2-cyclopropylethenyl]-2-methylphenyl]ethyl]-3-fluorobenzoyl]amino]methylidene]amino]butyl]piperidine-4-carboxamide (CID 89155268) is 1-[4-[[amino-[[2-[2-[5-bromo-3-[(Z)-2-cyclopropylethenyl]-2-methylphenyl]ethyl]-3-fluorobenzoyl]amino]methylidene]amino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[amino-[[2-[2-[5-bromo-3-[(Z)-2-cyclopropylethenyl]-2-methylphenyl]ethyl]-3-fluorobenzoyl]amino]methylidene]amino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[amino-[[2-[2-[5-bromo-3-[(Z)-2-cyclopropylethenyl]-2-methylphenyl]ethyl]-3-fluorobenzoyl]amino]methylidene]amino]butyl]piperidine-4-carboxamide is Cc1c(/C=C\C2CC2)cc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/CCCCN1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[4-[[amino-[[2-[2-[5-bromo-3-[(Z)-2-cyclopropylethenyl]-2-methylphenyl]ethyl]-3-fluorobenzoyl]amino]methylidene]amino]butyl]piperidine-4-carboxamide?
The InChIKey is YLNLEUJXECKFBF-KTKRTIGZSA-N. The full InChI is InChI=1S/C32H41BrFN5O2/c1-21-24(10-9-22-7-8-22)19-26(33)20-25(21)11-12-27-28(5-4-6-29(27)34)31(41)38-32(36)37-15-2-3-16-39-17-13-23(14-18-39)30(35)40/h4-6,9-10,19-20,22-23H,2-3,7-8,11-18H2,1H3,(H2,35,40)(H3,36,37,38,41)/b10-9-.
What are the key properties of 1-[4-[[amino-[[2-[2-[5-bromo-3-[(Z)-2-cyclopropylethenyl]-2-methylphenyl]ethyl]-3-fluorobenzoyl]amino]methylidene]amino]butyl]piperidine-4-carboxamide?
1-[4-[[amino-[[2-[2-[5-bromo-3-[(Z)-2-cyclopropylethenyl]-2-methylphenyl]ethyl]-3-fluorobenzoyl]amino]methylidene]amino]butyl]piperidine-4-carboxamide has a molecular weight of 626.62 g/mol, XLogP of 5.13, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[amino-[[2-[2-[5-bromo-3-[(Z)-2-cyclopropylethenyl]-2-methylphenyl]ethyl]-3-fluorobenzoyl]amino]methylidene]amino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 89155268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).