2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide

C14H18ClN3O3 — CID 63737968

IUPAC2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
SMILESCCN1CCC(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C14H18ClN3O3/c1-2-17-6-5-10(9-17)8-16-14(19)12-4-3-11(18(20)21)7-13(12)15/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,16,19)
InChIKeyUXHZKPBGUXMNPF-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.32
Rot. Bonds5

About 2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide

2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide (PubChem CID 63737968) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
PubChem CID63737968
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
SMILESCCN1CCC(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C14H18ClN3O3/c1-2-17-6-5-10(9-17)8-16-14(19)12-4-3-11(18(20)21)7-13(12)15/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,16,19)
InChIKeyUXHZKPBGUXMNPF-UHFFFAOYSA-N
XLogP2.32
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.32
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

2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide
CID 106122720
2-chloro-4-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108803
2-chloro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzamide
CID 107417795
2-chloro-N-(1-ethyl-4,4-dimethylpyrrolidin-3-yl)-4-nitrobenzamide
CID 136561634
2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide
CID 61053666
2-hydrazinyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitrobenzamide
CID 62237807
2-chloro-N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-nitrobenzamide
CID 16895615
(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543750
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186
(2-chloro-4-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395857
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107023461
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline
CID 66095324

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide (CID 63737968) is 2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide is CCN1CCC(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of 2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide?
The InChIKey is UXHZKPBGUXMNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-2-17-6-5-10(9-17)8-16-14(19)12-4-3-11(18(20)21)7-13(12)15/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,16,19).
What are the key properties of 2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide?
2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide has a molecular weight of 311.77 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 63737968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).