N-[4-[2-[(2-ethyl-2-methylhexanoyl)amino]propyl]phenyl]-2-methyl-5-nitrobenzamide

C26H35N3O4 — CID 23531252

IUPACN-[4-[2-[(2-ethyl-2-methylhexanoyl)amino]propyl]phenyl]-2-methyl-5-nitrobenzamide
SMILESCCCCC(C)(CC)C(=O)NC(C)Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C26H35N3O4/c1-6-8-15-26(5,7-2)25(31)27-19(4)16-20-10-12-21(13-11-20)28-24(30)23-17-22(29(32)33)14-9-18(23)3/h9-14,17,19H,6-8,15-16H2,1-5H3,(H,27,31)(H,28,30)
InChIKeyHKYDIWLZPJKUOJ-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.81
Rot. Bonds11

About N-[4-[2-[(2-ethyl-2-methylhexanoyl)amino]propyl]phenyl]-2-methyl-5-nitrobenzamide

N-[4-[2-[(2-ethyl-2-methylhexanoyl)amino]propyl]phenyl]-2-methyl-5-nitrobenzamide (PubChem CID 23531252) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is N-[4-[2-[(2-ethyl-2-methylhexanoyl)amino]propyl]phenyl]-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-[(2-ethyl-2-methylhexanoyl)amino]propyl]phenyl]-2-methyl-5-nitrobenzamide
PubChem CID23531252
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC NameN-[4-[2-[(2-ethyl-2-methylhexanoyl)amino]propyl]phenyl]-2-methyl-5-nitrobenzamide
SMILESCCCCC(C)(CC)C(=O)NC(C)Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C26H35N3O4/c1-6-8-15-26(5,7-2)25(31)27-19(4)16-20-10-12-21(13-11-20)28-24(30)23-17-22(29(32)33)14-9-18(23)3/h9-14,17,19H,6-8,15-16H2,1-5H3,(H,27,31)(H,28,30)
InChIKeyHKYDIWLZPJKUOJ-UHFFFAOYSA-N
XLogP5.81
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.81
H-Bond Donors ≤ 52
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

2,6-dichloro-N-[4-[2-[(2-ethyl-2-methylhexanoyl)amino]propyl]phenyl]benzamide
CID 23531303
N-[4-[2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propyl]phenyl]-2-methyl-5-nitrobenzamide
CID 23531313
N-(4-aminophenyl)-2-methyl-5-nitrobenzamide
CID 63214788
2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61292265
N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride
CID 120509207
N-(3-chloro-4-hydroxyphenyl)-2-methyl-5-nitrobenzamide
CID 63936506
2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid
CID 22660191
methyl 2-methyl-2-[(2-methyl-5-nitrobenzoyl)amino]pentanoate
CID 60565492
N-(4-bromo-3-fluorophenyl)-2-methyl-5-nitrobenzamide
CID 65429191
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
(2S)-2-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid
CID 10256855
N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide
CID 109380854

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2-ethyl-2-methylhexanoyl)amino]propyl]phenyl]-2-methyl-5-nitrobenzamide?
The IUPAC name of N-[4-[2-[(2-ethyl-2-methylhexanoyl)amino]propyl]phenyl]-2-methyl-5-nitrobenzamide (CID 23531252) is N-[4-[2-[(2-ethyl-2-methylhexanoyl)amino]propyl]phenyl]-2-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[4-[2-[(2-ethyl-2-methylhexanoyl)amino]propyl]phenyl]-2-methyl-5-nitrobenzamide?
The canonical SMILES for N-[4-[2-[(2-ethyl-2-methylhexanoyl)amino]propyl]phenyl]-2-methyl-5-nitrobenzamide is CCCCC(C)(CC)C(=O)NC(C)Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2C)cc1.
What is the InChIKey of N-[4-[2-[(2-ethyl-2-methylhexanoyl)amino]propyl]phenyl]-2-methyl-5-nitrobenzamide?
The InChIKey is HKYDIWLZPJKUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-6-8-15-26(5,7-2)25(31)27-19(4)16-20-10-12-21(13-11-20)28-24(30)23-17-22(29(32)33)14-9-18(23)3/h9-14,17,19H,6-8,15-16H2,1-5H3,(H,27,31)(H,28,30).
What are the key properties of N-[4-[2-[(2-ethyl-2-methylhexanoyl)amino]propyl]phenyl]-2-methyl-5-nitrobenzamide?
N-[4-[2-[(2-ethyl-2-methylhexanoyl)amino]propyl]phenyl]-2-methyl-5-nitrobenzamide has a molecular weight of 453.58 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(2-ethyl-2-methylhexanoyl)amino]propyl]phenyl]-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 23531252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).