N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide

C14H18N2O4 — CID 114751351

IUPACN-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCC2(CCO)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-10-2-3-11(8-12(10)16(19)20)13(18)15-9-14(4-5-14)6-7-17/h2-3,8,17H,4-7,9H2,1H3,(H,15,18)
InChIKeyGOPLZBKGWXBYBO-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.80
Rot. Bonds6

About N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide

N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide (PubChem CID 114751351) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide
PubChem CID114751351
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC NameN-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCC2(CCO)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-10-2-3-11(8-12(10)16(19)20)13(18)15-9-14(4-5-14)6-7-17/h2-3,8,17H,4-7,9H2,1H3,(H,15,18)
InChIKeyGOPLZBKGWXBYBO-UHFFFAOYSA-N
XLogP1.80
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.80
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

4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide
CID 114756205
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride
CID 119404442
2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol
CID 114757146
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-methoxy-4-methylbenzamide
CID 114751787
N-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide
CID 90584286
3-chloro-N-[(1-ethylcyclopropyl)methyl]-4-nitrobenzamide
CID 103873302
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
3-hydroxy-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-nitrobenzamide
CID 103801674
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide
CID 103772472
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide (CID 114751351) is N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCC2(CCO)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide?
The InChIKey is GOPLZBKGWXBYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10-2-3-11(8-12(10)16(19)20)13(18)15-9-14(4-5-14)6-7-17/h2-3,8,17H,4-7,9H2,1H3,(H,15,18).
What are the key properties of N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide?
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide has a molecular weight of 278.31 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 114751351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).