N-[N'-[4-[(1-amino-1-oxopentan-2-yl)amino]butyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide

C26H35BrFN5O3 — CID 142904699

IUPACN-[N'-[4-[(1-amino-1-oxopentan-2-yl)amino]butyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
SMILESCCCC(NCCCC/N=C(\N)NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC)C(N)=O
InChIInChI=1S/C26H35BrFN5O3/c1-3-7-22(24(29)34)31-14-4-5-15-32-26(30)33-25(35)20-8-6-9-21(28)19(20)12-10-17-16-18(27)11-13-23(17)36-2/h6,8-9,11,13,16,22,31H,3-5,7,10,12,14-15H2,1-2H3,(H2,29,34)(H3,30,32,33,35)
InChIKeyYSAKHKWTLOLFNQ-UHFFFAOYSA-N
MW564.50 g/mol
LogP3.45
Rot. Bonds14

About N-[N'-[4-[(1-amino-1-oxopentan-2-yl)amino]butyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide

N-[N'-[4-[(1-amino-1-oxopentan-2-yl)amino]butyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide (PubChem CID 142904699) has the molecular formula C26H35BrFN5O3 and a molecular weight of 564.50 g/mol. Its IUPAC name is N-[N'-[4-[(1-amino-1-oxopentan-2-yl)amino]butyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[N'-[4-[(1-amino-1-oxopentan-2-yl)amino]butyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
PubChem CID142904699
Molecular FormulaC26H35BrFN5O3
Molecular Weight564.50 g/mol
Exact Mass563.19
IUPAC NameN-[N'-[4-[(1-amino-1-oxopentan-2-yl)amino]butyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
SMILESCCCC(NCCCC/N=C(\N)NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC)C(N)=O
InChIInChI=1S/C26H35BrFN5O3/c1-3-7-22(24(29)34)31-14-4-5-15-32-26(30)33-25(35)20-8-6-9-21(28)19(20)12-10-17-16-18(27)11-13-23(17)36-2/h6,8-9,11,13,16,22,31H,3-5,7,10,12,14-15H2,1-2H3,(H2,29,34)(H3,30,32,33,35)
InChIKeyYSAKHKWTLOLFNQ-UHFFFAOYSA-N
XLogP3.45
TPSA131.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.50
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide
CID 142904692
2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-(N'-cyclohexylcarbamimidoyl)-3-fluorobenzamide;N-(cyclopropylmethyl)pentan-1-amine
CID 142904768
2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide
CID 10008127
N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
CID 59701004
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-2-butylphenyl)ethyl]-3-ethoxy-N-[N'-[4-[methyl(propyl)amino]butyl]carbamimidoyl]benzamide;ethane
CID 142904737
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
2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-(2-methylpropyl)carbamimidoyl]thiophene-3-carboxamide
CID 11743831
1-(2-amino-3-fluorophenyl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 116597773
N-[amino-[N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]methylidene]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
CID 91191431
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
(E)-5-(5-bromo-2-methoxyphenyl)-N-[N'-[2-[butyl(ethyl)amino]ethyl]carbamimidoyl]-2-methyl-3-methylsulfanylpent-2-enamide
CID 142904669

Frequently Asked Questions

What is the IUPAC name of N-[N'-[4-[(1-amino-1-oxopentan-2-yl)amino]butyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide?
The IUPAC name of N-[N'-[4-[(1-amino-1-oxopentan-2-yl)amino]butyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide (CID 142904699) is N-[N'-[4-[(1-amino-1-oxopentan-2-yl)amino]butyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[N'-[4-[(1-amino-1-oxopentan-2-yl)amino]butyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide?
The canonical SMILES for N-[N'-[4-[(1-amino-1-oxopentan-2-yl)amino]butyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide is CCCC(NCCCC/N=C(\N)NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC)C(N)=O.
What is the InChIKey of N-[N'-[4-[(1-amino-1-oxopentan-2-yl)amino]butyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide?
The InChIKey is YSAKHKWTLOLFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrFN5O3/c1-3-7-22(24(29)34)31-14-4-5-15-32-26(30)33-25(35)20-8-6-9-21(28)19(20)12-10-17-16-18(27)11-13-23(17)36-2/h6,8-9,11,13,16,22,31H,3-5,7,10,12,14-15H2,1-2H3,(H2,29,34)(H3,30,32,33,35).
What are the key properties of N-[N'-[4-[(1-amino-1-oxopentan-2-yl)amino]butyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide?
N-[N'-[4-[(1-amino-1-oxopentan-2-yl)amino]butyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide has a molecular weight of 564.50 g/mol, XLogP of 3.45, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[4-[(1-amino-1-oxopentan-2-yl)amino]butyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide is sourced from PubChem (CID 142904699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).