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

C29H43FN4O — CID 59700989

IUPAC2-[2-(4-tert-butylphenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide
SMILESCCN(CC)CCCC(C)/N=C(\N)NC(=O)c1cccc(F)c1CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H43FN4O/c1-7-34(8-2)20-10-11-21(3)32-28(31)33-27(35)25-12-9-13-26(30)24(25)19-16-22-14-17-23(18-15-22)29(4,5)6/h9,12-15,17-18,21H,7-8,10-11,16,19-20H2,1-6H3,(H3,31,32,33,35)
InChIKeyNPGDUNQXNKWSCB-UHFFFAOYSA-N
MW482.69 g/mol
LogP5.46
Rot. Bonds11

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

2-[2-(4-tert-butylphenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide (PubChem CID 59700989) has the molecular formula C29H43FN4O and a molecular weight of 482.69 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide
PubChem CID59700989
Molecular FormulaC29H43FN4O
Molecular Weight482.69 g/mol
Exact Mass482.34
IUPAC Name2-[2-(4-tert-butylphenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide
SMILESCCN(CC)CCCC(C)/N=C(\N)NC(=O)c1cccc(F)c1CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H43FN4O/c1-7-34(8-2)20-10-11-21(3)32-28(31)33-27(35)25-12-9-13-26(30)24(25)19-16-22-14-17-23(18-15-22)29(4,5)6/h9,12-15,17-18,21H,7-8,10-11,16,19-20H2,1-6H3,(H3,31,32,33,35)
InChIKeyNPGDUNQXNKWSCB-UHFFFAOYSA-N
XLogP5.46
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 55.46
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-tert-butylphenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide?
The IUPAC name of 2-[2-(4-tert-butylphenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide (CID 59700989) is 2-[2-(4-tert-butylphenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide is CCN(CC)CCCC(C)/N=C(\N)NC(=O)c1cccc(F)c1CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide?
The InChIKey is NPGDUNQXNKWSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43FN4O/c1-7-34(8-2)20-10-11-21(3)32-28(31)33-27(35)25-12-9-13-26(30)24(25)19-16-22-14-17-23(18-15-22)29(4,5)6/h9,12-15,17-18,21H,7-8,10-11,16,19-20H2,1-6H3,(H3,31,32,33,35).
What are the key properties of 2-[2-(4-tert-butylphenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide?
2-[2-(4-tert-butylphenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide has a molecular weight of 482.69 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)ethyl]-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]-3-fluorobenzamide is sourced from PubChem (CID 59700989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).