4-chloro-N-(2-phenylethyl)butanamide;methane;1-(2-phenylethyl)pyrrolidin-2-one

C25H35ClN2O2 — CID 158371440

IUPAC4-chloro-N-(2-phenylethyl)butanamide;methane;1-(2-phenylethyl)pyrrolidin-2-one
SMILESC.O=C(CCCCl)NCCc1ccccc1.O=C1CCCN1CCc1ccccc1
InChIInChI=1S/C12H16ClNO.C12H15NO.CH4/c13-9-4-7-12(15)14-10-8-11-5-2-1-3-6-11;14-12-7-4-9-13(12)10-8-11-5-2-1-3-6-11;/h1-3,5-6H,4,7-10H2,(H,14,15);1-3,5-6H,4,7-10H2;1H4
InChIKeyGUQVJVAXAUNCRX-UHFFFAOYSA-N
MW431.02 g/mol
LogP4.85
Rot. Bonds9

About 4-chloro-N-(2-phenylethyl)butanamide;methane;1-(2-phenylethyl)pyrrolidin-2-one

4-chloro-N-(2-phenylethyl)butanamide;methane;1-(2-phenylethyl)pyrrolidin-2-one (PubChem CID 158371440) has the molecular formula C25H35ClN2O2 and a molecular weight of 431.02 g/mol. Its IUPAC name is 4-chloro-N-(2-phenylethyl)butanamide;methane;1-(2-phenylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-N-(2-phenylethyl)butanamide;methane;1-(2-phenylethyl)pyrrolidin-2-one
PubChem CID158371440
Molecular FormulaC25H35ClN2O2
Molecular Weight431.02 g/mol
Exact Mass430.24
IUPAC Name4-chloro-N-(2-phenylethyl)butanamide;methane;1-(2-phenylethyl)pyrrolidin-2-one
SMILESC.O=C(CCCCl)NCCc1ccccc1.O=C1CCCN1CCc1ccccc1
InChIInChI=1S/C12H16ClNO.C12H15NO.CH4/c13-9-4-7-12(15)14-10-8-11-5-2-1-3-6-11;14-12-7-4-9-13(12)10-8-11-5-2-1-3-6-11;/h1-3,5-6H,4,7-10H2,(H,14,15);1-3,5-6H,4,7-10H2;1H4
InChIKeyGUQVJVAXAUNCRX-UHFFFAOYSA-N
XLogP4.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.02
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(2-phenylethyl)hexanamide
CID 154710700
4-(2-oxopyrrolidin-1-yl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]butanamide
CID 25480080
N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)butanamide
CID 91838881
2-oxo-N-(2-phenylethyl)pyrrolidine-1-carboxamide
CID 12884396
2-(dibenzylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
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1-(3-phenylpropyl)pyrrolidin-2-one;dihydrochloride
CID 142636287
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(4-phenylphenyl)acetamide
CID 27258939
2-chloro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
CID 166506421
N-(3-hydroxy-3-phenylpropyl)-3-(2-oxopyrrolidin-1-yl)propanamide
CID 111471868
2-chloro-N-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]benzamide
CID 30483231
N-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]-2-phenylacetamide
CID 78802507
3-(5-chlorothiophen-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
CID 78886193

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-phenylethyl)butanamide;methane;1-(2-phenylethyl)pyrrolidin-2-one?
The IUPAC name of 4-chloro-N-(2-phenylethyl)butanamide;methane;1-(2-phenylethyl)pyrrolidin-2-one (CID 158371440) is 4-chloro-N-(2-phenylethyl)butanamide;methane;1-(2-phenylethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-N-(2-phenylethyl)butanamide;methane;1-(2-phenylethyl)pyrrolidin-2-one?
The canonical SMILES for 4-chloro-N-(2-phenylethyl)butanamide;methane;1-(2-phenylethyl)pyrrolidin-2-one is C.O=C(CCCCl)NCCc1ccccc1.O=C1CCCN1CCc1ccccc1.
What is the InChIKey of 4-chloro-N-(2-phenylethyl)butanamide;methane;1-(2-phenylethyl)pyrrolidin-2-one?
The InChIKey is GUQVJVAXAUNCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO.C12H15NO.CH4/c13-9-4-7-12(15)14-10-8-11-5-2-1-3-6-11;14-12-7-4-9-13(12)10-8-11-5-2-1-3-6-11;/h1-3,5-6H,4,7-10H2,(H,14,15);1-3,5-6H,4,7-10H2;1H4.
What are the key properties of 4-chloro-N-(2-phenylethyl)butanamide;methane;1-(2-phenylethyl)pyrrolidin-2-one?
4-chloro-N-(2-phenylethyl)butanamide;methane;1-(2-phenylethyl)pyrrolidin-2-one has a molecular weight of 431.02 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-phenylethyl)butanamide;methane;1-(2-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 158371440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).