N-[3-[[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]methyl]phenyl]cyclobutanecarboxamide

C21H20FN3O4 — CID 103599010

IUPACN-[3-[[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]methyl]phenyl]cyclobutanecarboxamide
SMILESO=C(C=Cc1ccc(F)cc1[N+](=O)[O-])NCc1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C21H20FN3O4/c22-17-9-7-15(19(12-17)25(28)29)8-10-20(26)23-13-14-3-1-6-18(11-14)24-21(27)16-4-2-5-16/h1,3,6-12,16H,2,4-5,13H2,(H,23,26)(H,24,27)
InChIKeyHCRIAOHSAURGFJ-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.80
Rot. Bonds7

About N-[3-[[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]methyl]phenyl]cyclobutanecarboxamide

N-[3-[[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]methyl]phenyl]cyclobutanecarboxamide (PubChem CID 103599010) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is N-[3-[[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]methyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]methyl]phenyl]cyclobutanecarboxamide
PubChem CID103599010
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC NameN-[3-[[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]methyl]phenyl]cyclobutanecarboxamide
SMILESO=C(C=Cc1ccc(F)cc1[N+](=O)[O-])NCc1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C21H20FN3O4/c22-17-9-7-15(19(12-17)25(28)29)8-10-20(26)23-13-14-3-1-6-18(11-14)24-21(27)16-4-2-5-16/h1,3,6-12,16H,2,4-5,13H2,(H,23,26)(H,24,27)
InChIKeyHCRIAOHSAURGFJ-UHFFFAOYSA-N
XLogP3.80
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 60535387
N-[3-[[3-(3-methylphenyl)prop-2-enoylamino]methyl]phenyl]cyclopentanecarboxamide
CID 76866422
N-[3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 60535568
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-4-nitrobenzamide
CID 47063709
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 60535612
4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide
CID 60535638
N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide
CID 51117624
N-[3-[[3-(4-ethoxyphenyl)prop-2-enoylamino]methyl]phenyl]cyclopentanecarboxamide
CID 76866423
N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 60535477
4-N-(3-fluorophenyl)-1-N-[(3-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148115
N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 46808204
N-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 52703092

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]methyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]methyl]phenyl]cyclobutanecarboxamide (CID 103599010) is N-[3-[[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]methyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]methyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]methyl]phenyl]cyclobutanecarboxamide is O=C(C=Cc1ccc(F)cc1[N+](=O)[O-])NCc1cccc(NC(=O)C2CCC2)c1.
What is the InChIKey of N-[3-[[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]methyl]phenyl]cyclobutanecarboxamide?
The InChIKey is HCRIAOHSAURGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c22-17-9-7-15(19(12-17)25(28)29)8-10-20(26)23-13-14-3-1-6-18(11-14)24-21(27)16-4-2-5-16/h1,3,6-12,16H,2,4-5,13H2,(H,23,26)(H,24,27).
What are the key properties of N-[3-[[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]methyl]phenyl]cyclobutanecarboxamide?
N-[3-[[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]methyl]phenyl]cyclobutanecarboxamide has a molecular weight of 397.41 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]methyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 103599010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).