(2S,4S)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide

C26H48N4O — CID 45173524

IUPAC(2S,4S)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide
SMILESCCCN1CCC(N2C[C@@H](NCCC3=C(C)CCCC3(C)C)C[C@H]2C(=O)NCC)CC1
InChIInChI=1S/C26H48N4O/c1-6-15-29-16-11-22(12-17-29)30-19-21(18-24(30)25(31)27-7-2)28-14-10-23-20(3)9-8-13-26(23,4)5/h21-22,24,28H,6-19H2,1-5H3,(H,27,31)/t21-,24-/m0/s1
InChIKeyODYWEQOZUMIGKE-URXFXBBRSA-N
MW432.70 g/mol
LogP3.95
Rot. Bonds9

About (2S,4S)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide

(2S,4S)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide (PubChem CID 45173524) has the molecular formula C26H48N4O and a molecular weight of 432.70 g/mol. Its IUPAC name is (2S,4S)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide
PubChem CID45173524
Molecular FormulaC26H48N4O
Molecular Weight432.70 g/mol
Exact Mass432.38
IUPAC Name(2S,4S)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide
SMILESCCCN1CCC(N2C[C@@H](NCCC3=C(C)CCCC3(C)C)C[C@H]2C(=O)NCC)CC1
InChIInChI=1S/C26H48N4O/c1-6-15-29-16-11-22(12-17-29)30-19-21(18-24(30)25(31)27-7-2)28-14-10-23-20(3)9-8-13-26(23,4)5/h21-22,24,28H,6-19H2,1-5H3,(H,27,31)/t21-,24-/m0/s1
InChIKeyODYWEQOZUMIGKE-URXFXBBRSA-N
XLogP3.95
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.70
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide
CID 118757388
(2S,4R)-4-[(2-chlorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 29256398
(2S,4R)-N-ethyl-4-[(2-fluorophenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 45215738
(2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 29257710
(2S,4S)-4-(naphthalen-1-ylmethylamino)-N-propan-2-yl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 45218895
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1-ethylpiperidin-4-yl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide
CID 74238460
(2S,4S)-N-methyl-4-[(4-propan-2-ylphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 118754861
(2S,4R)-4-[(3-fluorophenyl)methylamino]-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 45242634
(2S,4R)-1-cyclopentyl-N-ethyl-4-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]pyrrolidine-2-carboxamide
CID 72890501
1-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 74231149
(2S,4R)-4-(2-adamantylamino)-N,N-diethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 118758213
N-methyl-2-(2,6,6-trimethylcyclohexen-1-yl)ethanamine
CID 168884259

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide (CID 45173524) is (2S,4S)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide is CCCN1CCC(N2C[C@@H](NCCC3=C(C)CCCC3(C)C)C[C@H]2C(=O)NCC)CC1.
What is the InChIKey of (2S,4S)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide?
The InChIKey is ODYWEQOZUMIGKE-URXFXBBRSA-N. The full InChI is InChI=1S/C26H48N4O/c1-6-15-29-16-11-22(12-17-29)30-19-21(18-24(30)25(31)27-7-2)28-14-10-23-20(3)9-8-13-26(23,4)5/h21-22,24,28H,6-19H2,1-5H3,(H,27,31)/t21-,24-/m0/s1.
What are the key properties of (2S,4S)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide?
(2S,4S)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide has a molecular weight of 432.70 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45173524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).