N-(azepan-4-yl)-N,3-dimethyl-2-nitrobenzamide

C15H21N3O3 — CID 107172411

IUPACN-(azepan-4-yl)-N,3-dimethyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)N(C)C2CCCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-11-5-3-7-13(14(11)18(20)21)15(19)17(2)12-6-4-9-16-10-8-12/h3,5,7,12,16H,4,6,8-10H2,1-2H3
InChIKeyDAFXPYXSCUXNBU-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.12
Rot. Bonds3

About N-(azepan-4-yl)-N,3-dimethyl-2-nitrobenzamide

N-(azepan-4-yl)-N,3-dimethyl-2-nitrobenzamide (PubChem CID 107172411) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-(azepan-4-yl)-N,3-dimethyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-N,3-dimethyl-2-nitrobenzamide
PubChem CID107172411
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-(azepan-4-yl)-N,3-dimethyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)N(C)C2CCCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-11-5-3-7-13(14(11)18(20)21)15(19)17(2)12-6-4-9-16-10-8-12/h3,5,7,12,16H,4,6,8-10H2,1-2H3
InChIKeyDAFXPYXSCUXNBU-UHFFFAOYSA-N
XLogP2.12
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.12
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

N-(azepan-4-yl)-N,2-dimethyl-6-nitrobenzamide
CID 107172581
N,2-dimethyl-6-nitro-N-piperidin-4-ylbenzamide
CID 43602153
N-(azepan-4-yl)-2,3-dihydroxy-N-methylbenzamide
CID 107172531
N-(azepan-4-yl)-3-bromo-N,2-dimethylbenzamide
CID 104974738
3-chloro-N-cyclopentyl-N-methyl-2-nitrobenzamide
CID 79831168
N-(azepan-4-yl)-2-chloro-N-methylbenzamide
CID 104974708
N-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide
CID 104974655
N,2,3-trimethyl-N-piperidin-3-ylbenzamide
CID 54923746
N-(azepan-4-yl)-4-bromo-N,2-dimethylbenzamide
CID 104974736
2-chloro-N-methyl-5-nitro-N-piperidin-4-ylbenzamide
CID 43602219
3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62540214
N,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454588

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-N,3-dimethyl-2-nitrobenzamide?
The IUPAC name of N-(azepan-4-yl)-N,3-dimethyl-2-nitrobenzamide (CID 107172411) is N-(azepan-4-yl)-N,3-dimethyl-2-nitrobenzamide.
What is the SMILES notation for N-(azepan-4-yl)-N,3-dimethyl-2-nitrobenzamide?
The canonical SMILES for N-(azepan-4-yl)-N,3-dimethyl-2-nitrobenzamide is Cc1cccc(C(=O)N(C)C2CCCNCC2)c1[N+](=O)[O-].
What is the InChIKey of N-(azepan-4-yl)-N,3-dimethyl-2-nitrobenzamide?
The InChIKey is DAFXPYXSCUXNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11-5-3-7-13(14(11)18(20)21)15(19)17(2)12-6-4-9-16-10-8-12/h3,5,7,12,16H,4,6,8-10H2,1-2H3.
What are the key properties of N-(azepan-4-yl)-N,3-dimethyl-2-nitrobenzamide?
N-(azepan-4-yl)-N,3-dimethyl-2-nitrobenzamide has a molecular weight of 291.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-N,3-dimethyl-2-nitrobenzamide is sourced from PubChem (CID 107172411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).