N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide

C14H19N3O4 — CID 115936858

IUPACN-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide
SMILESCNc1c(C(=O)N(C)CC2CC(O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-15-13-11(4-3-5-12(13)17(20)21)14(19)16(2)8-9-6-10(18)7-9/h3-5,9-10,15,18H,6-8H2,1-2H3
InChIKeyMRKRRESRBGVERZ-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.48
Rot. Bonds5

About N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide

N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide (PubChem CID 115936858) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide
PubChem CID115936858
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC NameN-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide
SMILESCNc1c(C(=O)N(C)CC2CC(O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-15-13-11(4-3-5-12(13)17(20)21)14(19)16(2)8-9-6-10(18)7-9/h3-5,9-10,15,18H,6-8H2,1-2H3
InChIKeyMRKRRESRBGVERZ-UHFFFAOYSA-N
XLogP1.48
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
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

3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide
CID 115541164
N-(1-cyclopropylethyl)-N-methyl-2-(methylamino)-3-nitrobenzamide
CID 115936543
4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide
CID 99637269
2-amino-N-methyl-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 115878724
2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide
CID 102737716
2-amino-N-(cyclobutylmethyl)-N-methyl-3-nitrobenzamide
CID 112696757
N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide
CID 112580559
N',N'-dimethyl-2-(methylamino)-3-nitrobenzohydrazide
CID 112580635
2-amino-N-(cyclohexylmethyl)-N-methyl-3-nitrobenzamide
CID 115678607
N-[2-(dimethylamino)ethyl]-2-hydrazinyl-N-methyl-3-nitrobenzamide
CID 115937177
N-(cyclobutylmethyl)-3-fluoro-N-methyl-2-(methylamino)benzamide
CID 62856801
N-ethyl-N-(3-hydroxypropyl)-2-(methylamino)-3-nitrobenzamide
CID 104773326

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide (CID 115936858) is N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide is CNc1c(C(=O)N(C)CC2CC(O)C2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide?
The InChIKey is MRKRRESRBGVERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-15-13-11(4-3-5-12(13)17(20)21)14(19)16(2)8-9-6-10(18)7-9/h3-5,9-10,15,18H,6-8H2,1-2H3.
What are the key properties of N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide?
N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide has a molecular weight of 293.32 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 115936858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).