N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(4-fluorophenyl)ethyl]benzamide

C25H34F2N4O — CID 59701065

IUPACN-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(4-fluorophenyl)ethyl]benzamide
SMILESCCN(CC)CCCC(C)/N=C(\N)NC(=O)c1cccc(F)c1CCc1ccc(F)cc1
InChIInChI=1S/C25H34F2N4O/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)
InChIKeyYWDAAQVRYQSFQU-UHFFFAOYSA-N
MW444.57 g/mol
LogP4.30
Rot. Bonds11

About N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(4-fluorophenyl)ethyl]benzamide

N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(4-fluorophenyl)ethyl]benzamide (PubChem CID 59701065) has the molecular formula C25H34F2N4O and a molecular weight of 444.57 g/mol. Its IUPAC name is N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(4-fluorophenyl)ethyl]benzamide.

Molecular Properties

Compound NameN-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(4-fluorophenyl)ethyl]benzamide
PubChem CID59701065
Molecular FormulaC25H34F2N4O
Molecular Weight444.57 g/mol
Exact Mass444.27
IUPAC NameN-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(4-fluorophenyl)ethyl]benzamide
SMILESCCN(CC)CCCC(C)/N=C(\N)NC(=O)c1cccc(F)c1CCc1ccc(F)cc1
InChIInChI=1S/C25H34F2N4O/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)
InChIKeyYWDAAQVRYQSFQU-UHFFFAOYSA-N
XLogP4.30
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.30
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 N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(4-fluorophenyl)ethyl]benzamide?
The IUPAC name of N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(4-fluorophenyl)ethyl]benzamide (CID 59701065) is N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(4-fluorophenyl)ethyl]benzamide.
What is the SMILES notation for N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(4-fluorophenyl)ethyl]benzamide?
The canonical SMILES for N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(4-fluorophenyl)ethyl]benzamide is CCN(CC)CCCC(C)/N=C(\N)NC(=O)c1cccc(F)c1CCc1ccc(F)cc1.
What is the InChIKey of N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(4-fluorophenyl)ethyl]benzamide?
The InChIKey is YWDAAQVRYQSFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N4O/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 N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(4-fluorophenyl)ethyl]benzamide?
N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(4-fluorophenyl)ethyl]benzamide has a molecular weight of 444.57 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(4-fluorophenyl)ethyl]benzamide is sourced from PubChem (CID 59701065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).