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

C14H20ClN3O3 — CID 119514180

IUPAC4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
SMILESCCc1ccc(C(=O)NCC2CCCN2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-2-10-5-6-11(8-13(10)17(19)20)14(18)16-9-12-4-3-7-15-12;/h5-6,8,12,15H,2-4,7,9H2,1H3,(H,16,18);1H
InChIKeyYYXRGSFXCQDNMI-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.06
Rot. Bonds5

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

4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride (PubChem CID 119514180) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
PubChem CID119514180
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
SMILESCCc1ccc(C(=O)NCC2CCCN2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-2-10-5-6-11(8-13(10)17(19)20)14(18)16-9-12-4-3-7-15-12;/h5-6,8,12,15H,2-4,7,9H2,1H3,(H,16,18);1H
InChIKeyYYXRGSFXCQDNMI-UHFFFAOYSA-N
XLogP2.06
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.06
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-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 55084346
4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512043
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512053
3-methoxy-4-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 115736888
N-(pyrrolidin-2-ylmethyl)naphthalene-2-carboxamide;hydrochloride
CID 119514272
N-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide
CID 82989014
2-(2-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 62541799
4-ethyl-3-morpholin-4-ylsulfonyl-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119510642
4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513280
3-methoxy-4-methyl-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119509893
3-bromo-4-methyl-N-(piperidin-2-ylmethyl)benzamide
CID 81472136
2-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 55084672

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride?
The IUPAC name of 4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride (CID 119514180) is 4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for 4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride is CCc1ccc(C(=O)NCC2CCCN2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride?
The InChIKey is YYXRGSFXCQDNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.ClH/c1-2-10-5-6-11(8-13(10)17(19)20)14(18)16-9-12-4-3-7-15-12;/h5-6,8,12,15H,2-4,7,9H2,1H3,(H,16,18);1H.
What are the key properties of 4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride?
4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride has a molecular weight of 313.79 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 119514180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).