N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide

C18H20N2O4 — CID 7303730

IUPACN-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide
SMILESCC[C@H](C)c1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N2O4/c1-4-12(2)13-5-8-15(9-6-13)19-18(21)14-7-10-17(24-3)16(11-14)20(22)23/h5-12H,4H2,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyIKIRIAOFYUXTEB-LBPRGKRZSA-N
MW328.37 g/mol
LogP4.37
Rot. Bonds6

About N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide

N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide (PubChem CID 7303730) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide
PubChem CID7303730
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC NameN-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide
SMILESCC[C@H](C)c1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N2O4/c1-4-12(2)13-5-8-15(9-6-13)19-18(21)14-7-10-17(24-3)16(11-14)20(22)23/h5-12H,4H2,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyIKIRIAOFYUXTEB-LBPRGKRZSA-N
XLogP4.37
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338561
N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide
CID 3346211
2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
CID 891508
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337935
N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1306926
N-[4-(dipropylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1293951
N-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 4694490
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615459
N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 17388057
N-(3-iodo-4-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 7758932

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide (CID 7303730) is N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide is CC[C@H](C)c1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is IKIRIAOFYUXTEB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-4-12(2)13-5-8-15(9-6-13)19-18(21)14-7-10-17(24-3)16(11-14)20(22)23/h5-12H,4H2,1-3H3,(H,19,21)/t12-/m0/s1.
What are the key properties of N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide?
N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 328.37 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 7303730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).