N-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline

C22H24N2O4 — CID 53231596

IUPACN-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline
SMILESCC[C@@H](c1ccco1)[C@H]([C@H](Nc1ccc(OC)cc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C22H24N2O4/c1-3-19(20-10-7-15-28-20)22(24(25)26)21(16-8-5-4-6-9-16)23-17-11-13-18(27-2)14-12-17/h4-15,19,21-23H,3H2,1-2H3/t19-,21+,22+/m0/s1
InChIKeySBMHLYIHLPHEMR-KSEOMHKRSA-N
MW380.44 g/mol
LogP5.28
Rot. Bonds9

About N-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline

N-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline (PubChem CID 53231596) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is N-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline
PubChem CID53231596
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC NameN-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline
SMILESCC[C@@H](c1ccco1)[C@H]([C@H](Nc1ccc(OC)cc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C22H24N2O4/c1-3-19(20-10-7-15-28-20)22(24(25)26)21(16-8-5-4-6-9-16)23-17-11-13-18(27-2)14-12-17/h4-15,19,21-23H,3H2,1-2H3/t19-,21+,22+/m0/s1
InChIKeySBMHLYIHLPHEMR-KSEOMHKRSA-N
XLogP5.28
TPSA77.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline
CID 53231711
(1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine
CID 101421459
N-[(S)-diphenylphosphoryl(furan-2-yl)methyl]-4-methoxyaniline
CID 98528394
(1R,2R)-2-(4-methoxyanilino)-1,2-diphenylethanol
CID 102584488
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
(1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol
CID 101373003
ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
N-[(1R,2S)-3-(2-chloro-3-pyridinyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline
CID 71489323
N-(2-nitro-1-phenylpropyl)aniline
CID 6710790
N-[1-(furan-2-yl)propyl]-4-nitroaniline
CID 62633798
ethyl 2-[anilino-(4-methoxyphenyl)methyl]butanoate
CID 171989556

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline?
The IUPAC name of N-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline (CID 53231596) is N-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline.
What is the SMILES notation for N-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline?
The canonical SMILES for N-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline is CC[C@@H](c1ccco1)[C@H]([C@H](Nc1ccc(OC)cc1)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of N-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline?
The InChIKey is SBMHLYIHLPHEMR-KSEOMHKRSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-3-19(20-10-7-15-28-20)22(24(25)26)21(16-8-5-4-6-9-16)23-17-11-13-18(27-2)14-12-17/h4-15,19,21-23H,3H2,1-2H3/t19-,21+,22+/m0/s1.
What are the key properties of N-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline?
N-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline has a molecular weight of 380.44 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline is sourced from PubChem (CID 53231596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).