N-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide

C24H31N3O4 — CID 7892080

IUPACN-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H31N3O4/c1-16-7-6-12-26(15-16)20-10-8-17(13-21(20)27(29)30)23(28)25-19-14-18(24(2,3)4)9-11-22(19)31-5/h8-11,13-14,16H,6-7,12,15H2,1-5H3,(H,25,28)/t16-/m0/s1
InChIKeyKKJUIJXWTQEHCQ-INIZCTEOSA-N
MW425.53 g/mol
LogP5.39
Rot. Bonds5

About N-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide

N-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide (PubChem CID 7892080) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
PubChem CID7892080
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC NameN-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H31N3O4/c1-16-7-6-12-26(15-16)20-10-8-17(13-21(20)27(29)30)23(28)25-19-14-18(24(2,3)4)9-11-22(19)31-5/h8-11,13-14,16H,6-7,12,15H2,1-5H3,(H,25,28)/t16-/m0/s1
InChIKeyKKJUIJXWTQEHCQ-INIZCTEOSA-N
XLogP5.39
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.39
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

N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46540871
4-(3-methylpiperidin-1-yl)-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 18273584
N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7922620
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962946
N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7551685
N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7891915
4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 7900719
N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 18276209
4-methoxy-3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421624
N-(3-chloro-4-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900467
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide (CID 7892080) is N-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for N-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The canonical SMILES for N-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide is COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The InChIKey is KKJUIJXWTQEHCQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-16-7-6-12-26(15-16)20-10-8-17(13-21(20)27(29)30)23(28)25-19-14-18(24(2,3)4)9-11-22(19)31-5/h8-11,13-14,16H,6-7,12,15H2,1-5H3,(H,25,28)/t16-/m0/s1.
What are the key properties of N-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
N-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide has a molecular weight of 425.53 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 7892080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).