2-[2-(4-bromophenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide

C25H34BrFN4O — CID 59701042

IUPAC2-[2-(4-bromophenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide
SMILESCCN(CC)CCCC(C)/N=C(\N)NC(=O)c1cccc(F)c1CCc1ccc(Br)cc1
InChIInChI=1S/C25H34BrFN4O/c1-4-31(5-2)17-7-8-18(3)29-25(28)30-24(32)22-9-6-10-23(27)21(22)16-13-19-11-14-20(26)15-12-19/h6,9-12,14-15,18H,4-5,7-8,13,16-17H2,1-3H3,(H3,28,29,30,32)
InChIKeyTTZGQEQUMLKLBW-UHFFFAOYSA-N
MW505.48 g/mol
LogP4.93
Rot. Bonds11

About 2-[2-(4-bromophenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide

2-[2-(4-bromophenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide (PubChem CID 59701042) has the molecular formula C25H34BrFN4O and a molecular weight of 505.48 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide
PubChem CID59701042
Molecular FormulaC25H34BrFN4O
Molecular Weight505.48 g/mol
Exact Mass504.19
IUPAC Name2-[2-(4-bromophenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide
SMILESCCN(CC)CCCC(C)/N=C(\N)NC(=O)c1cccc(F)c1CCc1ccc(Br)cc1
InChIInChI=1S/C25H34BrFN4O/c1-4-31(5-2)17-7-8-18(3)29-25(28)30-24(32)22-9-6-10-23(27)21(22)16-13-19-11-14-20(26)15-12-19/h6,9-12,14-15,18H,4-5,7-8,13,16-17H2,1-3H3,(H3,28,29,30,32)
InChIKeyTTZGQEQUMLKLBW-UHFFFAOYSA-N
XLogP4.93
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-[2-(4-bromophenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide?
The IUPAC name of 2-[2-(4-bromophenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide (CID 59701042) is 2-[2-(4-bromophenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide.
What is the SMILES notation for 2-[2-(4-bromophenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide?
The canonical SMILES for 2-[2-(4-bromophenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide is CCN(CC)CCCC(C)/N=C(\N)NC(=O)c1cccc(F)c1CCc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide?
The InChIKey is TTZGQEQUMLKLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrFN4O/c1-4-31(5-2)17-7-8-18(3)29-25(28)30-24(32)22-9-6-10-23(27)21(22)16-13-19-11-14-20(26)15-12-19/h6,9-12,14-15,18H,4-5,7-8,13,16-17H2,1-3H3,(H3,28,29,30,32).
What are the key properties of 2-[2-(4-bromophenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide?
2-[2-(4-bromophenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide has a molecular weight of 505.48 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide is sourced from PubChem (CID 59701042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).