2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-nitrophenyl]methylamino]-3-phenylpropanamide

C23H21ClFN3O4 — CID 91310499

IUPAC2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-nitrophenyl]methylamino]-3-phenylpropanamide
SMILESNC(=O)C(Cc1ccccc1)NCc1ccc(OCc2c(F)cccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H21ClFN3O4/c24-18-7-4-8-19(25)17(18)14-32-22-10-9-16(12-21(22)28(30)31)13-27-20(23(26)29)11-15-5-2-1-3-6-15/h1-10,12,20,27H,11,13-14H2,(H2,26,29)
InChIKeyAYCQWIPVEHDOBG-UHFFFAOYSA-N
MW457.89 g/mol
LogP4.15
Rot. Bonds10

About 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-nitrophenyl]methylamino]-3-phenylpropanamide

2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-nitrophenyl]methylamino]-3-phenylpropanamide (PubChem CID 91310499) has the molecular formula C23H21ClFN3O4 and a molecular weight of 457.89 g/mol. Its IUPAC name is 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-nitrophenyl]methylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-nitrophenyl]methylamino]-3-phenylpropanamide
PubChem CID91310499
Molecular FormulaC23H21ClFN3O4
Molecular Weight457.89 g/mol
Exact Mass457.12
IUPAC Name2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-nitrophenyl]methylamino]-3-phenylpropanamide
SMILESNC(=O)C(Cc1ccccc1)NCc1ccc(OCc2c(F)cccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H21ClFN3O4/c24-18-7-4-8-19(25)17(18)14-32-22-10-9-16(12-21(22)28(30)31)13-27-20(23(26)29)11-15-5-2-1-3-6-15/h1-10,12,20,27H,11,13-14H2,(H2,26,29)
InChIKeyAYCQWIPVEHDOBG-UHFFFAOYSA-N
XLogP4.15
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 54.15
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

[4-[(2,6-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 114930513
[3-[(2-chloro-6-fluorophenyl)methoxy]-4-nitrophenyl]methanol
CID 62116426
2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid
CID 120509485
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
(2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51992799
(2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51992816
1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene
CID 107691151
2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528375
2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene
CID 107691546
methyl 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoate
CID 175019510
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 4719354

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-nitrophenyl]methylamino]-3-phenylpropanamide?
The IUPAC name of 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-nitrophenyl]methylamino]-3-phenylpropanamide (CID 91310499) is 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-nitrophenyl]methylamino]-3-phenylpropanamide.
What is the SMILES notation for 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-nitrophenyl]methylamino]-3-phenylpropanamide?
The canonical SMILES for 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-nitrophenyl]methylamino]-3-phenylpropanamide is NC(=O)C(Cc1ccccc1)NCc1ccc(OCc2c(F)cccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-nitrophenyl]methylamino]-3-phenylpropanamide?
The InChIKey is AYCQWIPVEHDOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O4/c24-18-7-4-8-19(25)17(18)14-32-22-10-9-16(12-21(22)28(30)31)13-27-20(23(26)29)11-15-5-2-1-3-6-15/h1-10,12,20,27H,11,13-14H2,(H2,26,29).
What are the key properties of 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-nitrophenyl]methylamino]-3-phenylpropanamide?
2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-nitrophenyl]methylamino]-3-phenylpropanamide has a molecular weight of 457.89 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-nitrophenyl]methylamino]-3-phenylpropanamide is sourced from PubChem (CID 91310499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).