N-[N-[[ethyl(propyl)amino]-[3-fluoro-2-(methylamino)phenyl]methyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide

C25H34F3N5O — CID 123620973

IUPACN-[N-[[ethyl(propyl)amino]-[3-fluoro-2-(methylamino)phenyl]methyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
SMILESCCCN(CC)C(N/C(=N/CC(C)C)NC(=O)c1ccc(F)c(F)c1)c1cccc(F)c1NC
InChIInChI=1S/C25H34F3N5O/c1-6-13-33(7-2)23(18-9-8-10-20(27)22(18)29-5)31-25(30-15-16(3)4)32-24(34)17-11-12-19(26)21(28)14-17/h8-12,14,16,23,29H,6-7,13,15H2,1-5H3,(H2,30,31,32,34)
InChIKeyCFPQRBVHOWZTIX-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.91
Rot. Bonds10

About N-[N-[[ethyl(propyl)amino]-[3-fluoro-2-(methylamino)phenyl]methyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide

N-[N-[[ethyl(propyl)amino]-[3-fluoro-2-(methylamino)phenyl]methyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 123620973) has the molecular formula C25H34F3N5O and a molecular weight of 477.58 g/mol. Its IUPAC name is N-[N-[[ethyl(propyl)amino]-[3-fluoro-2-(methylamino)phenyl]methyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N-[[ethyl(propyl)amino]-[3-fluoro-2-(methylamino)phenyl]methyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
PubChem CID123620973
Molecular FormulaC25H34F3N5O
Molecular Weight477.58 g/mol
Exact Mass477.27
IUPAC NameN-[N-[[ethyl(propyl)amino]-[3-fluoro-2-(methylamino)phenyl]methyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
SMILESCCCN(CC)C(N/C(=N/CC(C)C)NC(=O)c1ccc(F)c(F)c1)c1cccc(F)c1NC
InChIInChI=1S/C25H34F3N5O/c1-6-13-33(7-2)23(18-9-8-10-20(27)22(18)29-5)31-25(30-15-16(3)4)32-24(34)17-11-12-19(26)21(28)14-17/h8-12,14,16,23,29H,6-7,13,15H2,1-5H3,(H2,30,31,32,34)
InChIKeyCFPQRBVHOWZTIX-UHFFFAOYSA-N
XLogP4.91
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
CID 118376335
1-(3,4-difluorophenyl)-2-[ethyl(propyl)amino]propan-1-one
CID 43795368
N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123640479
N-[2-[acetyl(propyl)amino]ethyl]-3,4-difluorobenzamide
CID 113051885
N-[2-[acetyl(propan-2-yl)amino]ethyl]-3,4-difluorobenzamide
CID 113052022
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3,4-difluorobenzamide
CID 46545764
3-fluoro-2-(methylamino)-N-pentan-2-ylbenzamide
CID 55101629
N-ethyl-3-fluoro-2-(methylamino)-N-(2-methylpropyl)benzamide
CID 62648944
N-(1-cyanoethyl)-3,4-difluorobenzamide
CID 61119063
N-(1-chloropropan-2-yl)-3,4-difluorobenzamide
CID 114299407
(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
N-[N-[(Z)-4-(4-chlorophenyl)-6-methylnon-5-en-2-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-methoxybenzamide
CID 129294157

Frequently Asked Questions

What is the IUPAC name of N-[N-[[ethyl(propyl)amino]-[3-fluoro-2-(methylamino)phenyl]methyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N-[[ethyl(propyl)amino]-[3-fluoro-2-(methylamino)phenyl]methyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide (CID 123620973) is N-[N-[[ethyl(propyl)amino]-[3-fluoro-2-(methylamino)phenyl]methyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N-[[ethyl(propyl)amino]-[3-fluoro-2-(methylamino)phenyl]methyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N-[[ethyl(propyl)amino]-[3-fluoro-2-(methylamino)phenyl]methyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide is CCCN(CC)C(N/C(=N/CC(C)C)NC(=O)c1ccc(F)c(F)c1)c1cccc(F)c1NC.
What is the InChIKey of N-[N-[[ethyl(propyl)amino]-[3-fluoro-2-(methylamino)phenyl]methyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is CFPQRBVHOWZTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N5O/c1-6-13-33(7-2)23(18-9-8-10-20(27)22(18)29-5)31-25(30-15-16(3)4)32-24(34)17-11-12-19(26)21(28)14-17/h8-12,14,16,23,29H,6-7,13,15H2,1-5H3,(H2,30,31,32,34).
What are the key properties of N-[N-[[ethyl(propyl)amino]-[3-fluoro-2-(methylamino)phenyl]methyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?
N-[N-[[ethyl(propyl)amino]-[3-fluoro-2-(methylamino)phenyl]methyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 477.58 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[[ethyl(propyl)amino]-[3-fluoro-2-(methylamino)phenyl]methyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 123620973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).