N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide

C18H27N3O3 — CID 16960831

IUPACN-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC2(N(C)C)CCCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H27N3O3/c1-14-12-15(8-9-16(14)21(23)24)17(22)19-13-18(20(2)3)10-6-4-5-7-11-18/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,19,22)
InChIKeyCZVCDLQXZKGULB-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.29
Rot. Bonds5

About N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide

N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide (PubChem CID 16960831) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide
PubChem CID16960831
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC NameN-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC2(N(C)C)CCCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H27N3O3/c1-14-12-15(8-9-16(14)21(23)24)17(22)19-13-18(20(2)3)10-6-4-5-7-11-18/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,19,22)
InChIKeyCZVCDLQXZKGULB-UHFFFAOYSA-N
XLogP3.29
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
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-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide
CID 33262710
5-amino-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitrobenzamide
CID 105420369
N-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride
CID 119404442
3-hydroxy-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
CID 103756097
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
3-methyl-4-nitro-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 78782618
3-methyl-4-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8968886
N-[[1-(dimethylamino)cyclohexyl]methyl]-4-fluorobenzamide;hydrochloride
CID 21409921
3-(dimethylamino)-N-[[1-(dimethylamino)cyclohexyl]methyl]benzamide
CID 2108139
N-[[1-(dimethylamino)cycloheptyl]methyl]-3-fluorobenzamide
CID 16625894
N-[[1-(dimethylamino)cyclopentyl]methyl]-3-hydroxy-4-iodobenzamide
CID 104627729
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965

Frequently Asked Questions

What is the IUPAC name of N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide (CID 16960831) is N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCC2(N(C)C)CCCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide?
The InChIKey is CZVCDLQXZKGULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-14-12-15(8-9-16(14)21(23)24)17(22)19-13-18(20(2)3)10-6-4-5-7-11-18/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,19,22).
What are the key properties of N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide?
N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide has a molecular weight of 333.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 16960831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).