2-[[3-(4-methylphenyl)-4-phenylbutan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone

C32H32N2O4 — CID 57122103

IUPAC2-[[3-(4-methylphenyl)-4-phenylbutan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
SMILESCc1ccc(C(Cc2ccccc2)C(C)NCC(=O)c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C32H32N2O4/c1-23-13-15-27(16-14-23)29(19-25-9-5-3-6-10-25)24(2)33-21-31(35)28-17-18-32(30(20-28)34(36)37)38-22-26-11-7-4-8-12-26/h3-18,20,24,29,33H,19,21-22H2,1-2H3
InChIKeyREKAKTOFURIFDQ-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.67
Rot. Bonds12

About 2-[[3-(4-methylphenyl)-4-phenylbutan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone

2-[[3-(4-methylphenyl)-4-phenylbutan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone (PubChem CID 57122103) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-4-phenylbutan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)-4-phenylbutan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
PubChem CID57122103
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Name2-[[3-(4-methylphenyl)-4-phenylbutan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
SMILESCc1ccc(C(Cc2ccccc2)C(C)NCC(=O)c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C32H32N2O4/c1-23-13-15-27(16-14-23)29(19-25-9-5-3-6-10-25)24(2)33-21-31(35)28-17-18-32(30(20-28)34(36)37)38-22-26-11-7-4-8-12-26/h3-18,20,24,29,33H,19,21-22H2,1-2H3
InChIKeyREKAKTOFURIFDQ-UHFFFAOYSA-N
XLogP6.67
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.67
H-Bond Donors ≤ 51
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

bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 70144618
4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide
CID 82152166
2-[(3-dibenzofuran-3-yloxy-1-phenylpropyl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
CID 70034704
methyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate
CID 67553054
ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate
CID 66788761
[4-[2-[[(2R)-2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]-3-phenyl-1-(4-propan-2-yloxycarbonyloxyphenyl)propyl]phenyl] propan-2-yl carbonate
CID 91040659
3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 23434718
4-methoxy-3-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 2908679
1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one
CID 110311922
N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide
CID 54019489

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)-4-phenylbutan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone?
The IUPAC name of 2-[[3-(4-methylphenyl)-4-phenylbutan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone (CID 57122103) is 2-[[3-(4-methylphenyl)-4-phenylbutan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 2-[[3-(4-methylphenyl)-4-phenylbutan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 2-[[3-(4-methylphenyl)-4-phenylbutan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone is Cc1ccc(C(Cc2ccccc2)C(C)NCC(=O)c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)-4-phenylbutan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone?
The InChIKey is REKAKTOFURIFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-23-13-15-27(16-14-23)29(19-25-9-5-3-6-10-25)24(2)33-21-31(35)28-17-18-32(30(20-28)34(36)37)38-22-26-11-7-4-8-12-26/h3-18,20,24,29,33H,19,21-22H2,1-2H3.
What are the key properties of 2-[[3-(4-methylphenyl)-4-phenylbutan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone?
2-[[3-(4-methylphenyl)-4-phenylbutan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone has a molecular weight of 508.62 g/mol, XLogP of 6.67, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenyl)-4-phenylbutan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 57122103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).