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

C26H37FN4O — CID 59701022

IUPACN-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(2-methylphenyl)ethyl]benzamide
SMILESCCN(CC)CCCC(C)/N=C(\N)NC(=O)c1cccc(F)c1CCc1ccccc1C
InChIInChI=1S/C26H37FN4O/c1-5-31(6-2)18-10-12-20(4)29-26(28)30-25(32)23-14-9-15-24(27)22(23)17-16-21-13-8-7-11-19(21)3/h7-9,11,13-15,20H,5-6,10,12,16-18H2,1-4H3,(H3,28,29,30,32)
InChIKeyNMIQAGXTPLMPDC-UHFFFAOYSA-N
MW440.61 g/mol
LogP4.47
Rot. Bonds11

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

N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(2-methylphenyl)ethyl]benzamide (PubChem CID 59701022) has the molecular formula C26H37FN4O and a molecular weight of 440.61 g/mol. Its IUPAC name is N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(2-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound NameN-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(2-methylphenyl)ethyl]benzamide
PubChem CID59701022
Molecular FormulaC26H37FN4O
Molecular Weight440.61 g/mol
Exact Mass440.30
IUPAC NameN-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(2-methylphenyl)ethyl]benzamide
SMILESCCN(CC)CCCC(C)/N=C(\N)NC(=O)c1cccc(F)c1CCc1ccccc1C
InChIInChI=1S/C26H37FN4O/c1-5-31(6-2)18-10-12-20(4)29-26(28)30-25(32)23-14-9-15-24(27)22(23)17-16-21-13-8-7-11-19(21)3/h7-9,11,13-15,20H,5-6,10,12,16-18H2,1-4H3,(H3,28,29,30,32)
InChIKeyNMIQAGXTPLMPDC-UHFFFAOYSA-N
XLogP4.47
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.47
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-(2-methylphenyl)ethyl]benzamide?
The IUPAC name of N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(2-methylphenyl)ethyl]benzamide (CID 59701022) is N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(2-methylphenyl)ethyl]benzamide.
What is the SMILES notation for N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(2-methylphenyl)ethyl]benzamide?
The canonical SMILES for N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(2-methylphenyl)ethyl]benzamide is CCN(CC)CCCC(C)/N=C(\N)NC(=O)c1cccc(F)c1CCc1ccccc1C.
What is the InChIKey of N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(2-methylphenyl)ethyl]benzamide?
The InChIKey is NMIQAGXTPLMPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O/c1-5-31(6-2)18-10-12-20(4)29-26(28)30-25(32)23-14-9-15-24(27)22(23)17-16-21-13-8-7-11-19(21)3/h7-9,11,13-15,20H,5-6,10,12,16-18H2,1-4H3,(H3,28,29,30,32).
What are the key properties of N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(2-methylphenyl)ethyl]benzamide?
N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluoro-2-[2-(2-methylphenyl)ethyl]benzamide has a molecular weight of 440.61 g/mol, XLogP of 4.47, 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-(2-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 59701022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).