4-(2,4-dichlorophenoxy)-N-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]butanamide

C21H30Cl2N2O2 — CID 14771402

IUPAC4-(2,4-dichlorophenoxy)-N-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]butanamide
SMILESCN(C(=O)CCCOc1ccc(Cl)cc1Cl)[C@H]1CCCC[C@H]1N1CCCC1
InChIInChI=1S/C21H30Cl2N2O2/c1-24(18-7-2-3-8-19(18)25-12-4-5-13-25)21(26)9-6-14-27-20-11-10-16(22)15-17(20)23/h10-11,15,18-19H,2-9,12-14H2,1H3/t18-,19+/m0/s1
InChIKeyRQIUSCCNFMWMFJ-RBUKOAKNSA-N
MW413.39 g/mol
LogP5.02
Rot. Bonds7

About 4-(2,4-dichlorophenoxy)-N-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]butanamide

4-(2,4-dichlorophenoxy)-N-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]butanamide (PubChem CID 14771402) has the molecular formula C21H30Cl2N2O2 and a molecular weight of 413.39 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]butanamide
PubChem CID14771402
Molecular FormulaC21H30Cl2N2O2
Molecular Weight413.39 g/mol
Exact Mass412.17
IUPAC Name4-(2,4-dichlorophenoxy)-N-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]butanamide
SMILESCN(C(=O)CCCOc1ccc(Cl)cc1Cl)[C@H]1CCCC[C@H]1N1CCCC1
InChIInChI=1S/C21H30Cl2N2O2/c1-24(18-7-2-3-8-19(18)25-12-4-5-13-25)21(26)9-6-14-27-20-11-10-16(22)15-17(20)23/h10-11,15,18-19H,2-9,12-14H2,1H3/t18-,19+/m0/s1
InChIKeyRQIUSCCNFMWMFJ-RBUKOAKNSA-N
XLogP5.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]butanamide (CID 14771402) is 4-(2,4-dichlorophenoxy)-N-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]butanamide is CN(C(=O)CCCOc1ccc(Cl)cc1Cl)[C@H]1CCCC[C@H]1N1CCCC1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]butanamide?
The InChIKey is RQIUSCCNFMWMFJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H30Cl2N2O2/c1-24(18-7-2-3-8-19(18)25-12-4-5-13-25)21(26)9-6-14-27-20-11-10-16(22)15-17(20)23/h10-11,15,18-19H,2-9,12-14H2,1H3/t18-,19+/m0/s1.
What are the key properties of 4-(2,4-dichlorophenoxy)-N-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]butanamide?
4-(2,4-dichlorophenoxy)-N-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]butanamide has a molecular weight of 413.39 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]butanamide is sourced from PubChem (CID 14771402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).