N-[3-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide

C19H19FN4O5 — CID 9440821

IUPACN-[3-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19FN4O5/c1-23(12-17(25)22-15-6-4-14(20)5-7-15)18(26)10-11-21-19(27)13-2-8-16(9-3-13)24(28)29/h2-9H,10-12H2,1H3,(H,21,27)(H,22,25)
InChIKeyVDNXHFQBBCLSTN-UHFFFAOYSA-N
MW402.38 g/mol
LogP1.95
Rot. Bonds8

About N-[3-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide

N-[3-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide (PubChem CID 9440821) has the molecular formula C19H19FN4O5 and a molecular weight of 402.38 g/mol. Its IUPAC name is N-[3-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide
PubChem CID9440821
Molecular FormulaC19H19FN4O5
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC NameN-[3-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19FN4O5/c1-23(12-17(25)22-15-6-4-14(20)5-7-15)18(26)10-11-21-19(27)13-2-8-16(9-3-13)24(28)29/h2-9H,10-12H2,1H3,(H,21,27)(H,22,25)
InChIKeyVDNXHFQBBCLSTN-UHFFFAOYSA-N
XLogP1.95
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 51.95
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

3-(carbamoylamino)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide
CID 9426932
4-chloro-N-[3-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]benzamide
CID 9494370
N-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide
CID 24982594
N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2598747
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-5-(4-nitrophenyl)furan-2-carboxamide
CID 9440883
N-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 7751857
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891186
4-(3,4-dimethylphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide
CID 9426993
N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide
CID 4794523
4-fluoro-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 579434
N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2665844
3-(cyclohexylcarbamoylamino)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide
CID 18146673

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide (CID 9440821) is N-[3-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide is CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is VDNXHFQBBCLSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O5/c1-23(12-17(25)22-15-6-4-14(20)5-7-15)18(26)10-11-21-19(27)13-2-8-16(9-3-13)24(28)29/h2-9H,10-12H2,1H3,(H,21,27)(H,22,25).
What are the key properties of N-[3-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide?
N-[3-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 402.38 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 9440821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).