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

C16H25N3O4 — CID 111662414

IUPAC2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-nitrobenzamide
SMILESCc1cc(C(=O)NCC(CCO)CC(C)C)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O4/c1-10(2)6-12(4-5-20)9-18-16(21)13-7-11(3)8-14(15(13)17)19(22)23/h7-8,10,12,20H,4-6,9,17H2,1-3H3,(H,18,21)
InChIKeyXMIVHPULPYUUIZ-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.26
Rot. Bonds8

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

2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-nitrobenzamide (PubChem CID 111662414) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-nitrobenzamide
PubChem CID111662414
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-nitrobenzamide
SMILESCc1cc(C(=O)NCC(CCO)CC(C)C)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O4/c1-10(2)6-12(4-5-20)9-18-16(21)13-7-11(3)8-14(15(13)17)19(22)23/h7-8,10,12,20H,4-6,9,17H2,1-3H3,(H,18,21)
InChIKeyXMIVHPULPYUUIZ-UHFFFAOYSA-N
XLogP2.26
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide
CID 111697440
N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide
CID 103725717
2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-5-methyl-3-nitrobenzamide
CID 111119934
2-amino-5-fluoro-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829397
N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide
CID 96525519
2-chloro-N-[2-(2-hydroxyethyl)-4-methylpentyl]benzamide
CID 111662482
butan-2-yl 2-amino-5-methyl-3-nitrobenzoate
CID 78997849
3-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]benzamide
CID 119817771
2-amino-N-(2-ethylbutyl)-3-nitrobenzamide
CID 115678977
2-amino-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methyl-3-nitrobenzamide;hydrochloride
CID 120887834
N-[2-(2-hydroxyethyl)-4-methylpentyl]-2-methyl-5-methylsulfanylbenzamide
CID 111662633
4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide
CID 66092519

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-nitrobenzamide?
The IUPAC name of 2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-nitrobenzamide (CID 111662414) is 2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-nitrobenzamide is Cc1cc(C(=O)NCC(CCO)CC(C)C)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-nitrobenzamide?
The InChIKey is XMIVHPULPYUUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-10(2)6-12(4-5-20)9-18-16(21)13-7-11(3)8-14(15(13)17)19(22)23/h7-8,10,12,20H,4-6,9,17H2,1-3H3,(H,18,21).
What are the key properties of 2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-nitrobenzamide?
2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-nitrobenzamide has a molecular weight of 323.39 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-nitrobenzamide is sourced from PubChem (CID 111662414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).