(2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide

C23H37ClN4O — CID 45244845

IUPAC(2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
SMILESCCN1CCC(N[C@@H]2C[C@@H](C(=O)N(CC)CC)N(Cc3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C23H37ClN4O/c1-4-26-13-11-20(12-14-26)25-21-15-22(23(29)27(5-2)6-3)28(17-21)16-18-7-9-19(24)10-8-18/h7-10,20-22,25H,4-6,11-17H2,1-3H3/t21-,22+/m1/s1
InChIKeySAERZFNJHLXYPX-YADHBBJMSA-N
MW421.03 g/mol
LogP3.23
Rot. Bonds8

About (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide

(2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide (PubChem CID 45244845) has the molecular formula C23H37ClN4O and a molecular weight of 421.03 g/mol. Its IUPAC name is (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
PubChem CID45244845
Molecular FormulaC23H37ClN4O
Molecular Weight421.03 g/mol
Exact Mass420.27
IUPAC Name(2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
SMILESCCN1CCC(N[C@@H]2C[C@@H](C(=O)N(CC)CC)N(Cc3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C23H37ClN4O/c1-4-26-13-11-20(12-14-26)25-21-15-22(23(29)27(5-2)6-3)28(17-21)16-18-7-9-19(24)10-8-18/h7-10,20-22,25H,4-6,11-17H2,1-3H3/t21-,22+/m1/s1
InChIKeySAERZFNJHLXYPX-YADHBBJMSA-N
XLogP3.23
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.03
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide (CID 45244845) is (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide is CCN1CCC(N[C@@H]2C[C@@H](C(=O)N(CC)CC)N(Cc3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide?
The InChIKey is SAERZFNJHLXYPX-YADHBBJMSA-N. The full InChI is InChI=1S/C23H37ClN4O/c1-4-26-13-11-20(12-14-26)25-21-15-22(23(29)27(5-2)6-3)28(17-21)16-18-7-9-19(24)10-8-18/h7-10,20-22,25H,4-6,11-17H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide has a molecular weight of 421.03 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45244845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).