ethyl 4-(2-amino-5-chlorophenyl)-6-(2-phenylpropyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C23H27ClN2O2 — CID 143312889

IUPACethyl 4-(2-amino-5-chlorophenyl)-6-(2-phenylpropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2cc(Cl)ccc2N)=CC1CC(C)c1ccccc1
InChIInChI=1S/C23H27ClN2O2/c1-3-28-23(27)26-12-11-18(21-15-19(24)9-10-22(21)25)14-20(26)13-16(2)17-7-5-4-6-8-17/h4-10,14-16,20H,3,11-13,25H2,1-2H3
InChIKeyQDDSCTRCUNNFSP-UHFFFAOYSA-N
MW398.93 g/mol
LogP5.73
Rot. Bonds5

About ethyl 4-(2-amino-5-chlorophenyl)-6-(2-phenylpropyl)-3,6-dihydro-2H-pyridine-1-carboxylate

ethyl 4-(2-amino-5-chlorophenyl)-6-(2-phenylpropyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 143312889) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is ethyl 4-(2-amino-5-chlorophenyl)-6-(2-phenylpropyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-amino-5-chlorophenyl)-6-(2-phenylpropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID143312889
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Nameethyl 4-(2-amino-5-chlorophenyl)-6-(2-phenylpropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2cc(Cl)ccc2N)=CC1CC(C)c1ccccc1
InChIInChI=1S/C23H27ClN2O2/c1-3-28-23(27)26-12-11-18(21-15-19(24)9-10-22(21)25)14-20(26)13-16(2)17-7-5-4-6-8-17/h4-10,14-16,20H,3,11-13,25H2,1-2H3
InChIKeyQDDSCTRCUNNFSP-UHFFFAOYSA-N
XLogP5.73
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-5-chlorophenyl)-6-(2-phenylpropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4-(2-amino-5-chlorophenyl)-6-(2-phenylpropyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 143312889) is ethyl 4-(2-amino-5-chlorophenyl)-6-(2-phenylpropyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-amino-5-chlorophenyl)-6-(2-phenylpropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-amino-5-chlorophenyl)-6-(2-phenylpropyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)N1CCC(c2cc(Cl)ccc2N)=CC1CC(C)c1ccccc1.
What is the InChIKey of ethyl 4-(2-amino-5-chlorophenyl)-6-(2-phenylpropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QDDSCTRCUNNFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c1-3-28-23(27)26-12-11-18(21-15-19(24)9-10-22(21)25)14-20(26)13-16(2)17-7-5-4-6-8-17/h4-10,14-16,20H,3,11-13,25H2,1-2H3.
What are the key properties of ethyl 4-(2-amino-5-chlorophenyl)-6-(2-phenylpropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
ethyl 4-(2-amino-5-chlorophenyl)-6-(2-phenylpropyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 398.93 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-5-chlorophenyl)-6-(2-phenylpropyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 143312889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).