N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide

C16H24N2O4 — CID 111697440

IUPACN-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)NCC(CCO)CC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O4/c1-11(2)6-13(4-5-19)10-17-16(20)14-7-12(3)8-15(9-14)18(21)22/h7-9,11,13,19H,4-6,10H2,1-3H3,(H,17,20)
InChIKeyVCVFBRWBBMQSMF-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.68
Rot. Bonds8

About N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide

N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide (PubChem CID 111697440) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide
PubChem CID111697440
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC NameN-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)NCC(CCO)CC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O4/c1-11(2)6-13(4-5-19)10-17-16(20)14-7-12(3)8-15(9-14)18(21)22/h7-9,11,13,19H,4-6,10H2,1-3H3,(H,17,20)
InChIKeyVCVFBRWBBMQSMF-UHFFFAOYSA-N
XLogP2.68
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.68
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

3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide
CID 103819803
2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-nitrobenzamide
CID 111662414
N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
CID 113396279
N-[2-(2-hydroxyethyl)pentyl]-3,5-dimethylbenzamide
CID 103722617
N-(2-cyclopentyl-2-hydroxyethyl)-3-methyl-5-nitrobenzamide
CID 111425871
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
3-methyl-N-[2-(methylamino)ethyl]-5-nitrobenzamide
CID 112701278
3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid
CID 103152628
N-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide
CID 106156824
N-[2-(2-hydroxyethyl)-4-methylpentyl]benzamide
CID 111662609
3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103770934
N-(2-ethyl-4-hydroxybutyl)-3-fluoro-5-methylbenzamide
CID 112699624

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide?
The IUPAC name of N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide (CID 111697440) is N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide is Cc1cc(C(=O)NCC(CCO)CC(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide?
The InChIKey is VCVFBRWBBMQSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-11(2)6-13(4-5-19)10-17-16(20)14-7-12(3)8-15(9-14)18(21)22/h7-9,11,13,19H,4-6,10H2,1-3H3,(H,17,20).
What are the key properties of N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide?
N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide has a molecular weight of 308.38 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 111697440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).