N-[4-[2-(4-aminophenyl)ethylamino]-4-oxobutyl]-4-fluorobenzamide

C19H22FN3O2 — CID 119548004

IUPACN-[4-[2-(4-aminophenyl)ethylamino]-4-oxobutyl]-4-fluorobenzamide
SMILESNc1ccc(CCNC(=O)CCCNC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H22FN3O2/c20-16-7-5-15(6-8-16)19(25)23-12-1-2-18(24)22-13-11-14-3-9-17(21)10-4-14/h3-10H,1-2,11-13,21H2,(H,22,24)(H,23,25)
InChIKeyNVVFUWKQQUUIRI-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.28
Rot. Bonds8

About N-[4-[2-(4-aminophenyl)ethylamino]-4-oxobutyl]-4-fluorobenzamide

N-[4-[2-(4-aminophenyl)ethylamino]-4-oxobutyl]-4-fluorobenzamide (PubChem CID 119548004) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is N-[4-[2-(4-aminophenyl)ethylamino]-4-oxobutyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-(4-aminophenyl)ethylamino]-4-oxobutyl]-4-fluorobenzamide
PubChem CID119548004
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC NameN-[4-[2-(4-aminophenyl)ethylamino]-4-oxobutyl]-4-fluorobenzamide
SMILESNc1ccc(CCNC(=O)CCCNC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H22FN3O2/c20-16-7-5-15(6-8-16)19(25)23-12-1-2-18(24)22-13-11-14-3-9-17(21)10-4-14/h3-10H,1-2,11-13,21H2,(H,22,24)(H,23,25)
InChIKeyNVVFUWKQQUUIRI-UHFFFAOYSA-N
XLogP2.28
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[4-[2-(4-fluorophenyl)ethylamino]-4-oxobutyl]benzamide
CID 27256594
4-amino-N-[2-(4-aminophenyl)ethyl]benzamide
CID 110483115
4-N-[2-(4-fluorophenyl)ethyl]-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045277
N-[2-(4-fluorophenyl)ethyl]-4-formylbenzamide
CID 87952019
N-[2-(4-aminobutanoylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119299566
N-[2-(4-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119675755
N-[2-(4-aminophenyl)ethyl]-4-propylbenzamide
CID 119549241
4-(bromomethyl)-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 11131484
4-N-[2-(4-fluorophenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
CID 109042913
6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid
CID 110483471
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
N-[2-(4-fluorophenyl)ethyl]-4-phenylbutanamide
CID 2288121

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-aminophenyl)ethylamino]-4-oxobutyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[2-(4-aminophenyl)ethylamino]-4-oxobutyl]-4-fluorobenzamide (CID 119548004) is N-[4-[2-(4-aminophenyl)ethylamino]-4-oxobutyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[2-(4-aminophenyl)ethylamino]-4-oxobutyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[2-(4-aminophenyl)ethylamino]-4-oxobutyl]-4-fluorobenzamide is Nc1ccc(CCNC(=O)CCCNC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-[2-(4-aminophenyl)ethylamino]-4-oxobutyl]-4-fluorobenzamide?
The InChIKey is NVVFUWKQQUUIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2/c20-16-7-5-15(6-8-16)19(25)23-12-1-2-18(24)22-13-11-14-3-9-17(21)10-4-14/h3-10H,1-2,11-13,21H2,(H,22,24)(H,23,25).
What are the key properties of N-[4-[2-(4-aminophenyl)ethylamino]-4-oxobutyl]-4-fluorobenzamide?
N-[4-[2-(4-aminophenyl)ethylamino]-4-oxobutyl]-4-fluorobenzamide has a molecular weight of 343.40 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-aminophenyl)ethylamino]-4-oxobutyl]-4-fluorobenzamide is sourced from PubChem (CID 119548004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).