N-(3-aminopropyl)-3-fluoro-N-[[4-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide

C24H23FN4O4 — CID 23828380

IUPACN-(3-aminopropyl)-3-fluoro-N-[[4-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide
SMILESNCCCN(Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C24H23FN4O4/c25-20-4-1-3-19(15-20)24(31)28(14-2-13-26)16-17-5-9-21(10-6-17)27-23(30)18-7-11-22(12-8-18)29(32)33/h1,3-12,15H,2,13-14,16,26H2,(H,27,30)
InChIKeyVWWJUZIGHVSMCB-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.98
Rot. Bonds9

About N-(3-aminopropyl)-3-fluoro-N-[[4-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide

N-(3-aminopropyl)-3-fluoro-N-[[4-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide (PubChem CID 23828380) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-fluoro-N-[[4-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-fluoro-N-[[4-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide
PubChem CID23828380
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC NameN-(3-aminopropyl)-3-fluoro-N-[[4-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide
SMILESNCCCN(Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C24H23FN4O4/c25-20-4-1-3-19(15-20)24(31)28(14-2-13-26)16-17-5-9-21(10-6-17)27-23(30)18-7-11-22(12-8-18)29(32)33/h1,3-12,15H,2,13-14,16,26H2,(H,27,30)
InChIKeyVWWJUZIGHVSMCB-UHFFFAOYSA-N
XLogP3.98
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[3-aminopropyl(benzoyl)amino]methyl]phenyl]-3-fluorobenzamide
CID 23824934
4-(aminomethyl)-N-(4-nitrophenyl)benzamide
CID 43426870
N-(4-fluorophenyl)-3-[(4-nitrobenzoyl)amino]benzamide
CID 26158826
4-[(4-nitrobenzoyl)amino]-N,N-dipropylbenzamide
CID 17196099
N-[3-[[3-aminopropyl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]-3,4-dimethoxybenzamide
CID 23913299
N-(3-aminopropyl)-N-ethyl-3-fluorobenzamide
CID 43136499
N-[3-[[3-aminopropyl(benzoyl)amino]methyl]phenyl]-4-tert-butylbenzamide
CID 23798992
N-[3-[[3-aminopropyl-(3,5-difluorobenzoyl)amino]methyl]phenyl]-3,4-dimethoxybenzamide
CID 23995243
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea
CID 86976512
N-[3-(aminomethyl)phenyl]-4-nitrobenzamide
CID 63254682
4-fluoro-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 579434
N,N-dimethyl-4-[(4-nitrobenzoyl)amino]benzamide
CID 4824063

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-fluoro-N-[[4-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide?
The IUPAC name of N-(3-aminopropyl)-3-fluoro-N-[[4-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide (CID 23828380) is N-(3-aminopropyl)-3-fluoro-N-[[4-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide.
What is the SMILES notation for N-(3-aminopropyl)-3-fluoro-N-[[4-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide?
The canonical SMILES for N-(3-aminopropyl)-3-fluoro-N-[[4-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide is NCCCN(Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)c1cccc(F)c1.
What is the InChIKey of N-(3-aminopropyl)-3-fluoro-N-[[4-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide?
The InChIKey is VWWJUZIGHVSMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4/c25-20-4-1-3-19(15-20)24(31)28(14-2-13-26)16-17-5-9-21(10-6-17)27-23(30)18-7-11-22(12-8-18)29(32)33/h1,3-12,15H,2,13-14,16,26H2,(H,27,30).
What are the key properties of N-(3-aminopropyl)-3-fluoro-N-[[4-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide?
N-(3-aminopropyl)-3-fluoro-N-[[4-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide has a molecular weight of 450.47 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-fluoro-N-[[4-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide is sourced from PubChem (CID 23828380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).