(2S,4R)-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxamide

C25H40N4O — CID 126463745

IUPAC(2S,4R)-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxamide
SMILESCCN1CCC(N[C@@H]2C[C@@H](C(=O)N(CC)CC)N(C/C=C/c3ccccc3)C2)CC1
InChIInChI=1S/C25H40N4O/c1-4-27-17-14-22(15-18-27)26-23-19-24(25(30)28(5-2)6-3)29(20-23)16-10-13-21-11-8-7-9-12-21/h7-13,22-24,26H,4-6,14-20H2,1-3H3/b13-10+/t23-,24+/m1/s1
InChIKeyODFLSJNUYVXSTD-SXONLWJDSA-N
MW412.62 g/mol
LogP3.09
Rot. Bonds9

About (2S,4R)-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxamide

(2S,4R)-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxamide (PubChem CID 126463745) has the molecular formula C25H40N4O and a molecular weight of 412.62 g/mol. Its IUPAC name is (2S,4R)-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxamide
PubChem CID126463745
Molecular FormulaC25H40N4O
Molecular Weight412.62 g/mol
Exact Mass412.32
IUPAC Name(2S,4R)-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxamide
SMILESCCN1CCC(N[C@@H]2C[C@@H](C(=O)N(CC)CC)N(C/C=C/c3ccccc3)C2)CC1
InChIInChI=1S/C25H40N4O/c1-4-27-17-14-22(15-18-27)26-23-19-24(25(30)28(5-2)6-3)29(20-23)16-10-13-21-11-8-7-9-12-21/h7-13,22-24,26H,4-6,14-20H2,1-3H3/b13-10+/t23-,24+/m1/s1
InChIKeyODFLSJNUYVXSTD-SXONLWJDSA-N
XLogP3.09
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxamide (CID 126463745) is (2S,4R)-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxamide is CCN1CCC(N[C@@H]2C[C@@H](C(=O)N(CC)CC)N(C/C=C/c3ccccc3)C2)CC1.
What is the InChIKey of (2S,4R)-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxamide?
The InChIKey is ODFLSJNUYVXSTD-SXONLWJDSA-N. The full InChI is InChI=1S/C25H40N4O/c1-4-27-17-14-22(15-18-27)26-23-19-24(25(30)28(5-2)6-3)29(20-23)16-10-13-21-11-8-7-9-12-21/h7-13,22-24,26H,4-6,14-20H2,1-3H3/b13-10+/t23-,24+/m1/s1.
What are the key properties of (2S,4R)-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxamide?
(2S,4R)-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxamide has a molecular weight of 412.62 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126463745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).