N-[N'-butyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-4-chloro-3-fluorobenzamide

C21H25ClF3N5O — CID 118376225

IUPACN-[N'-butyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-4-chloro-3-fluorobenzamide
SMILESCCCC/N=C(\NC(=O)c1ccc(Cl)c(F)c1)NC(N)CC(N)c1cc(F)cc(F)c1
InChIInChI=1S/C21H25ClF3N5O/c1-2-3-6-28-21(30-20(31)12-4-5-16(22)17(25)9-12)29-19(27)11-18(26)13-7-14(23)10-15(24)8-13/h4-5,7-10,18-19H,2-3,6,11,26-27H2,1H3,(H2,28,29,30,31)
InChIKeyHVYDUJTZUPTIMT-UHFFFAOYSA-N
MW455.91 g/mol
LogP3.61
Rot. Bonds8

About N-[N'-butyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-4-chloro-3-fluorobenzamide

N-[N'-butyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-4-chloro-3-fluorobenzamide (PubChem CID 118376225) has the molecular formula C21H25ClF3N5O and a molecular weight of 455.91 g/mol. Its IUPAC name is N-[N'-butyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-4-chloro-3-fluorobenzamide.

Molecular Properties

Compound NameN-[N'-butyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-4-chloro-3-fluorobenzamide
PubChem CID118376225
Molecular FormulaC21H25ClF3N5O
Molecular Weight455.91 g/mol
Exact Mass455.17
IUPAC NameN-[N'-butyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-4-chloro-3-fluorobenzamide
SMILESCCCC/N=C(\NC(=O)c1ccc(Cl)c(F)c1)NC(N)CC(N)c1cc(F)cc(F)c1
InChIInChI=1S/C21H25ClF3N5O/c1-2-3-6-28-21(30-20(31)12-4-5-16(22)17(25)9-12)29-19(27)11-18(26)13-7-14(23)10-15(24)8-13/h4-5,7-10,18-19H,2-3,6,11,26-27H2,1H3,(H2,28,29,30,31)
InChIKeyHVYDUJTZUPTIMT-UHFFFAOYSA-N
XLogP3.61
TPSA105.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N-[N'-butyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-4-chloro-3-fluorobenzamide?
The IUPAC name of N-[N'-butyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-4-chloro-3-fluorobenzamide (CID 118376225) is N-[N'-butyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-4-chloro-3-fluorobenzamide.
What is the SMILES notation for N-[N'-butyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-4-chloro-3-fluorobenzamide?
The canonical SMILES for N-[N'-butyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-4-chloro-3-fluorobenzamide is CCCC/N=C(\NC(=O)c1ccc(Cl)c(F)c1)NC(N)CC(N)c1cc(F)cc(F)c1.
What is the InChIKey of N-[N'-butyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-4-chloro-3-fluorobenzamide?
The InChIKey is HVYDUJTZUPTIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N5O/c1-2-3-6-28-21(30-20(31)12-4-5-16(22)17(25)9-12)29-19(27)11-18(26)13-7-14(23)10-15(24)8-13/h4-5,7-10,18-19H,2-3,6,11,26-27H2,1H3,(H2,28,29,30,31).
What are the key properties of N-[N'-butyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-4-chloro-3-fluorobenzamide?
N-[N'-butyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-4-chloro-3-fluorobenzamide has a molecular weight of 455.91 g/mol, XLogP of 3.61, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-butyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-4-chloro-3-fluorobenzamide is sourced from PubChem (CID 118376225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).