4-(chloromethyl)-1-[2-(N-ethyl-3-methylanilino)ethyl]pyrrolidin-2-one

C16H23ClN2O — CID 168507123

IUPAC4-(chloromethyl)-1-[2-(N-ethyl-3-methylanilino)ethyl]pyrrolidin-2-one
SMILESCCN(CCN1CC(CCl)CC1=O)c1cccc(C)c1
InChIInChI=1S/C16H23ClN2O/c1-3-18(15-6-4-5-13(2)9-15)7-8-19-12-14(11-17)10-16(19)20/h4-6,9,14H,3,7-8,10-12H2,1-2H3
InChIKeyVNNREHGYSOFPQF-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.91
Rot. Bonds6

About 4-(chloromethyl)-1-[2-(N-ethyl-3-methylanilino)ethyl]pyrrolidin-2-one

4-(chloromethyl)-1-[2-(N-ethyl-3-methylanilino)ethyl]pyrrolidin-2-one (PubChem CID 168507123) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[2-(N-ethyl-3-methylanilino)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[2-(N-ethyl-3-methylanilino)ethyl]pyrrolidin-2-one
PubChem CID168507123
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name4-(chloromethyl)-1-[2-(N-ethyl-3-methylanilino)ethyl]pyrrolidin-2-one
SMILESCCN(CCN1CC(CCl)CC1=O)c1cccc(C)c1
InChIInChI=1S/C16H23ClN2O/c1-3-18(15-6-4-5-13(2)9-15)7-8-19-12-14(11-17)10-16(19)20/h4-6,9,14H,3,7-8,10-12H2,1-2H3
InChIKeyVNNREHGYSOFPQF-UHFFFAOYSA-N
XLogP2.91
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711199
4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one
CID 168507981
N,N'-diethyl-N,N'-bis(3-methylphenyl)propane-1,3-diamine
CID 57172568
N,N'-diethyl-N,N'-bis(3-methylphenyl)hexane-1,6-diamine
CID 91719494
1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670676
2-[(N-ethyl-3-methylanilino)methyl]cyclohexan-1-one
CID 62614567
4-(chloromethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one
CID 168507124
4-(chloromethyl)-1-nonylpyrrolidin-2-one
CID 168507077
N-(cyclopropylmethyl)-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine
CID 61077282
ethane;2-(N-ethyl-3-methylanilino)ethanol
CID 142945476
4-(chloromethyl)-1-[2-(ethylamino)ethyl]pyrrolidin-2-one
CID 168507131
4-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one
CID 168507984

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[2-(N-ethyl-3-methylanilino)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[2-(N-ethyl-3-methylanilino)ethyl]pyrrolidin-2-one (CID 168507123) is 4-(chloromethyl)-1-[2-(N-ethyl-3-methylanilino)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[2-(N-ethyl-3-methylanilino)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[2-(N-ethyl-3-methylanilino)ethyl]pyrrolidin-2-one is CCN(CCN1CC(CCl)CC1=O)c1cccc(C)c1.
What is the InChIKey of 4-(chloromethyl)-1-[2-(N-ethyl-3-methylanilino)ethyl]pyrrolidin-2-one?
The InChIKey is VNNREHGYSOFPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-3-18(15-6-4-5-13(2)9-15)7-8-19-12-14(11-17)10-16(19)20/h4-6,9,14H,3,7-8,10-12H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-[2-(N-ethyl-3-methylanilino)ethyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[2-(N-ethyl-3-methylanilino)ethyl]pyrrolidin-2-one has a molecular weight of 294.83 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[2-(N-ethyl-3-methylanilino)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 168507123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).