N-(4-chloro-2-nitrophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide

C14H18ClN3O4 — CID 110019799

IUPACN-(4-chloro-2-nitrophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide
SMILESCC(O)C1CCN(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18ClN3O4/c1-9(19)10-4-5-17(7-10)8-14(20)16-12-3-2-11(15)6-13(12)18(21)22/h2-3,6,9-10,19H,4-5,7-8H2,1H3,(H,16,20)
InChIKeyLOXKNJFYLQOQHP-UHFFFAOYSA-N
MW327.77 g/mol
LogP1.89
Rot. Bonds5

About N-(4-chloro-2-nitrophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide

N-(4-chloro-2-nitrophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide (PubChem CID 110019799) has the molecular formula C14H18ClN3O4 and a molecular weight of 327.77 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide
PubChem CID110019799
Molecular FormulaC14H18ClN3O4
Molecular Weight327.77 g/mol
Exact Mass327.10
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide
SMILESCC(O)C1CCN(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18ClN3O4/c1-9(19)10-4-5-17(7-10)8-14(20)16-12-3-2-11(15)6-13(12)18(21)22/h2-3,6,9-10,19H,4-5,7-8H2,1H3,(H,16,20)
InChIKeyLOXKNJFYLQOQHP-UHFFFAOYSA-N
XLogP1.89
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 51.89
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

ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8931566
N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 46809826
N-(5-chloro-2-nitrophenyl)-2-(3-hydroxypiperidin-1-yl)acetamide
CID 110877774
2-[4-(1-aminoethyl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide;hydrochloride
CID 119920513
N-(3,5-dichloro-2-pyridinyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide
CID 115966875
3-amino-N-(4-chloro-2-nitrophenyl)butanamide
CID 60837665
N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 2959932
N-[2-(aminomethyl)phenyl]-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide
CID 115965021
N-(2-amino-5-chlorophenyl)-2-(4-propan-2-ylpiperidin-1-yl)acetamide
CID 103505319
2-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485433
N-(4-chloro-2-nitrophenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 84564166
N-(4-chloro-2-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 55345435

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide (CID 110019799) is N-(4-chloro-2-nitrophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide is CC(O)C1CCN(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide?
The InChIKey is LOXKNJFYLQOQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O4/c1-9(19)10-4-5-17(7-10)8-14(20)16-12-3-2-11(15)6-13(12)18(21)22/h2-3,6,9-10,19H,4-5,7-8H2,1H3,(H,16,20).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide?
N-(4-chloro-2-nitrophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide has a molecular weight of 327.77 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 110019799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).