(2S,4S)-N-methyl-4-[(4-propan-2-ylphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

C24H40N4O — CID 118754861

IUPAC(2S,4S)-N-methyl-4-[(4-propan-2-ylphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
SMILESCCCN1CCC(N2C[C@@H](NCc3ccc(C(C)C)cc3)C[C@H]2C(=O)NC)CC1
InChIInChI=1S/C24H40N4O/c1-5-12-27-13-10-22(11-14-27)28-17-21(15-23(28)24(29)25-4)26-16-19-6-8-20(9-7-19)18(2)3/h6-9,18,21-23,26H,5,10-17H2,1-4H3,(H,25,29)/t21-,23-/m0/s1
InChIKeyZRKNDAOXWDQUDY-GMAHTHKFSA-N
MW400.61 g/mol
LogP2.96
Rot. Bonds8

About (2S,4S)-N-methyl-4-[(4-propan-2-ylphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

(2S,4S)-N-methyl-4-[(4-propan-2-ylphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide (PubChem CID 118754861) has the molecular formula C24H40N4O and a molecular weight of 400.61 g/mol. Its IUPAC name is (2S,4S)-N-methyl-4-[(4-propan-2-ylphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-methyl-4-[(4-propan-2-ylphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
PubChem CID118754861
Molecular FormulaC24H40N4O
Molecular Weight400.61 g/mol
Exact Mass400.32
IUPAC Name(2S,4S)-N-methyl-4-[(4-propan-2-ylphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
SMILESCCCN1CCC(N2C[C@@H](NCc3ccc(C(C)C)cc3)C[C@H]2C(=O)NC)CC1
InChIInChI=1S/C24H40N4O/c1-5-12-27-13-10-22(11-14-27)28-17-21(15-23(28)24(29)25-4)26-16-19-6-8-20(9-7-19)18(2)3/h6-9,18,21-23,26H,5,10-17H2,1-4H3,(H,25,29)/t21-,23-/m0/s1
InChIKeyZRKNDAOXWDQUDY-GMAHTHKFSA-N
XLogP2.96
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-[(3-fluorophenyl)methylamino]-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 45242634
(2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 29257710
(2S,4R)-4-[(2-chlorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 29256398
(2S,4S)-4-(naphthalen-1-ylmethylamino)-N-propan-2-yl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 45218895
(2S,4R)-N-ethyl-4-[(2-fluorophenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 45215738
(2S,4S)-4-[(2,4-difluorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 29089077
(2S,4S)-4-[(3-chlorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
CID 45233557
N-[(4-propan-2-ylphenyl)methyl]cyclopropanamine
CID 4723387
(2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-[(3-methylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45183133
(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-[(3-methylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 29256708
(2S,4S)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide
CID 45173524
N-[(4-iodophenyl)methyl]-1-propylpiperidin-4-amine
CID 65479012

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-methyl-4-[(4-propan-2-ylphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-methyl-4-[(4-propan-2-ylphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide (CID 118754861) is (2S,4S)-N-methyl-4-[(4-propan-2-ylphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-methyl-4-[(4-propan-2-ylphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-methyl-4-[(4-propan-2-ylphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide is CCCN1CCC(N2C[C@@H](NCc3ccc(C(C)C)cc3)C[C@H]2C(=O)NC)CC1.
What is the InChIKey of (2S,4S)-N-methyl-4-[(4-propan-2-ylphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is ZRKNDAOXWDQUDY-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H40N4O/c1-5-12-27-13-10-22(11-14-27)28-17-21(15-23(28)24(29)25-4)26-16-19-6-8-20(9-7-19)18(2)3/h6-9,18,21-23,26H,5,10-17H2,1-4H3,(H,25,29)/t21-,23-/m0/s1.
What are the key properties of (2S,4S)-N-methyl-4-[(4-propan-2-ylphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide?
(2S,4S)-N-methyl-4-[(4-propan-2-ylphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 400.61 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-methyl-4-[(4-propan-2-ylphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118754861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).