N-[4-[3-aminopropyl(benzyl)amino]-4-oxobutyl]-4-fluorobenzamide

C21H26FN3O2 — CID 120649087

IUPACN-[4-[3-aminopropyl(benzyl)amino]-4-oxobutyl]-4-fluorobenzamide
SMILESNCCCN(Cc1ccccc1)C(=O)CCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H26FN3O2/c22-19-11-9-18(10-12-19)21(27)24-14-4-8-20(26)25(15-5-13-23)16-17-6-2-1-3-7-17/h1-3,6-7,9-12H,4-5,8,13-16,23H2,(H,24,27)
InChIKeyQNEKVBYSMIGRRA-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.71
Rot. Bonds10

About N-[4-[3-aminopropyl(benzyl)amino]-4-oxobutyl]-4-fluorobenzamide

N-[4-[3-aminopropyl(benzyl)amino]-4-oxobutyl]-4-fluorobenzamide (PubChem CID 120649087) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[4-[3-aminopropyl(benzyl)amino]-4-oxobutyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[3-aminopropyl(benzyl)amino]-4-oxobutyl]-4-fluorobenzamide
PubChem CID120649087
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC NameN-[4-[3-aminopropyl(benzyl)amino]-4-oxobutyl]-4-fluorobenzamide
SMILESNCCCN(Cc1ccccc1)C(=O)CCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H26FN3O2/c22-19-11-9-18(10-12-19)21(27)24-14-4-8-20(26)25(15-5-13-23)16-17-6-2-1-3-7-17/h1-3,6-7,9-12H,4-5,8,13-16,23H2,(H,24,27)
InChIKeyQNEKVBYSMIGRRA-UHFFFAOYSA-N
XLogP2.71
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-fluorophenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 51181138
N-[4-[3-aminopropyl(benzyl)amino]-4-oxobutyl]cyclopropanecarboxamide
CID 120649533
N-[3-[3-aminopropyl(benzyl)amino]-3-oxopropyl]thiophene-3-carboxamide
CID 120648959
N-[3-[3-aminopropyl(benzyl)amino]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride
CID 120648958
N-[4-[3-aminopropyl(benzoyl)amino]butyl]benzamide
CID 162862869
N-[3-[[benzyl(methyl)carbamoyl]amino]propyl]-4-fluorobenzamide
CID 56787694
N-(3-aminopropyl)-N-benzylhexanamide
CID 107366146
N-[4-[benzyl(methyl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 27665840
N-(3-aminopropyl)-N-benzyl-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrochloride
CID 120649599
N-(3-aminopropyl)-N-benzyl-2-(2-fluorophenoxy)acetamide;hydrochloride
CID 120649975
4-(2-aminoethyl)-N-[3-[benzyl(methyl)amino]propyl]benzamide
CID 113236698
4-amino-N-benzyl-N-propylbutanamide
CID 43588666

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-aminopropyl(benzyl)amino]-4-oxobutyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[3-aminopropyl(benzyl)amino]-4-oxobutyl]-4-fluorobenzamide (CID 120649087) is N-[4-[3-aminopropyl(benzyl)amino]-4-oxobutyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[3-aminopropyl(benzyl)amino]-4-oxobutyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[3-aminopropyl(benzyl)amino]-4-oxobutyl]-4-fluorobenzamide is NCCCN(Cc1ccccc1)C(=O)CCCNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[4-[3-aminopropyl(benzyl)amino]-4-oxobutyl]-4-fluorobenzamide?
The InChIKey is QNEKVBYSMIGRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c22-19-11-9-18(10-12-19)21(27)24-14-4-8-20(26)25(15-5-13-23)16-17-6-2-1-3-7-17/h1-3,6-7,9-12H,4-5,8,13-16,23H2,(H,24,27).
What are the key properties of N-[4-[3-aminopropyl(benzyl)amino]-4-oxobutyl]-4-fluorobenzamide?
N-[4-[3-aminopropyl(benzyl)amino]-4-oxobutyl]-4-fluorobenzamide has a molecular weight of 371.46 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-aminopropyl(benzyl)amino]-4-oxobutyl]-4-fluorobenzamide is sourced from PubChem (CID 120649087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).