3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride

C13H18ClN3O4 — CID 119512053

IUPAC3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
SMILESCOc1cc(C(=O)NCC2CCCN2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H17N3O4.ClH/c1-20-12-7-9(4-5-11(12)16(18)19)13(17)15-8-10-3-2-6-14-10;/h4-5,7,10,14H,2-3,6,8H2,1H3,(H,15,17);1H
InChIKeyFKGRVAAUFSMVAL-UHFFFAOYSA-N
MW315.76 g/mol
LogP1.51
Rot. Bonds5

About 3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride

3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride (PubChem CID 119512053) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is 3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
PubChem CID119512053
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
SMILESCOc1cc(C(=O)NCC2CCCN2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H17N3O4.ClH/c1-20-12-7-9(4-5-11(12)16(18)19)13(17)15-8-10-3-2-6-14-10;/h4-5,7,10,14H,2-3,6,8H2,1H3,(H,15,17);1H
InChIKeyFKGRVAAUFSMVAL-UHFFFAOYSA-N
XLogP1.51
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.51
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-methoxy-4-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 115736888
4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512043
3-methoxy-4-methyl-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119509893
4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119514180
4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 55084346
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119511711
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974146
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119620212
N-[(3-bromocyclopentyl)methyl]-3-methoxy-4-nitrobenzamide
CID 106128710
4-methoxy-N-(morpholin-3-ylmethyl)-3-nitrobenzamide
CID 103548627
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide
CID 119620213
N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide
CID 105061010

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride?
The IUPAC name of 3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride (CID 119512053) is 3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for 3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride is COc1cc(C(=O)NCC2CCCN2)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride?
The InChIKey is FKGRVAAUFSMVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4.ClH/c1-20-12-7-9(4-5-11(12)16(18)19)13(17)15-8-10-3-2-6-14-10;/h4-5,7,10,14H,2-3,6,8H2,1H3,(H,15,17);1H.
What are the key properties of 3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride?
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride has a molecular weight of 315.76 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 119512053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).