(2S,4S)-N-[(4-cyanophenyl)methyl]-4-methoxy-1-methyl-N-propylpyrrolidine-2-carboxamide

C18H25N3O2 — CID 128978454

IUPAC(2S,4S)-N-[(4-cyanophenyl)methyl]-4-methoxy-1-methyl-N-propylpyrrolidine-2-carboxamide
SMILESCCCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1C[C@H](OC)CN1C
InChIInChI=1S/C18H25N3O2/c1-4-9-21(12-15-7-5-14(11-19)6-8-15)18(22)17-10-16(23-3)13-20(17)2/h5-8,16-17H,4,9-10,12-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyWYRBHKKGJHYNPI-IRXDYDNUSA-N
MW315.42 g/mol
LogP2.02
Rot. Bonds6

About (2S,4S)-N-[(4-cyanophenyl)methyl]-4-methoxy-1-methyl-N-propylpyrrolidine-2-carboxamide

(2S,4S)-N-[(4-cyanophenyl)methyl]-4-methoxy-1-methyl-N-propylpyrrolidine-2-carboxamide (PubChem CID 128978454) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (2S,4S)-N-[(4-cyanophenyl)methyl]-4-methoxy-1-methyl-N-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(4-cyanophenyl)methyl]-4-methoxy-1-methyl-N-propylpyrrolidine-2-carboxamide
PubChem CID128978454
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(2S,4S)-N-[(4-cyanophenyl)methyl]-4-methoxy-1-methyl-N-propylpyrrolidine-2-carboxamide
SMILESCCCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1C[C@H](OC)CN1C
InChIInChI=1S/C18H25N3O2/c1-4-9-21(12-15-7-5-14(11-19)6-8-15)18(22)17-10-16(23-3)13-20(17)2/h5-8,16-17H,4,9-10,12-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyWYRBHKKGJHYNPI-IRXDYDNUSA-N
XLogP2.02
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[(4-cyanophenyl)methyl]-N-propylcyclopent-2-ene-1-carboxamide
CID 79209292
2-(2-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-propylcyclopropane-1-carboxamide
CID 55593679
N-[(4-cyanophenyl)methyl]-2-methoxy-2-methyl-N-propylpropanamide
CID 103028790
N-[(4-cyanophenyl)methyl]-N-propylpiperidine-3-carboxamide
CID 60945973
4-amino-N-[(4-cyanophenyl)methyl]-3-methoxy-N-propylbutanamide
CID 103155115
N-[(4-cyanophenyl)methyl]-1-(2-fluorophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 55594138
N-[(4-cyanophenyl)methyl]-4-cyclopentyloxy-N-propylbenzamide
CID 55609453
(2S,4S)-N-[2-(dimethylamino)ethyl]-4-methoxy-1-methyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
CID 128985685
N-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide
CID 54876667
N-[(4-cyanophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]-N-propylacetamide
CID 115949755
2-amino-N-[(4-cyanophenyl)methyl]-N-propylpentanamide
CID 60944200
1-amino-N-[(4-cyanophenyl)methyl]-N-propylcyclopropane-1-carboxamide
CID 65466399

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(4-cyanophenyl)methyl]-4-methoxy-1-methyl-N-propylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(4-cyanophenyl)methyl]-4-methoxy-1-methyl-N-propylpyrrolidine-2-carboxamide (CID 128978454) is (2S,4S)-N-[(4-cyanophenyl)methyl]-4-methoxy-1-methyl-N-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(4-cyanophenyl)methyl]-4-methoxy-1-methyl-N-propylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(4-cyanophenyl)methyl]-4-methoxy-1-methyl-N-propylpyrrolidine-2-carboxamide is CCCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1C[C@H](OC)CN1C.
What is the InChIKey of (2S,4S)-N-[(4-cyanophenyl)methyl]-4-methoxy-1-methyl-N-propylpyrrolidine-2-carboxamide?
The InChIKey is WYRBHKKGJHYNPI-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-4-9-21(12-15-7-5-14(11-19)6-8-15)18(22)17-10-16(23-3)13-20(17)2/h5-8,16-17H,4,9-10,12-13H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (2S,4S)-N-[(4-cyanophenyl)methyl]-4-methoxy-1-methyl-N-propylpyrrolidine-2-carboxamide?
(2S,4S)-N-[(4-cyanophenyl)methyl]-4-methoxy-1-methyl-N-propylpyrrolidine-2-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(4-cyanophenyl)methyl]-4-methoxy-1-methyl-N-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 128978454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).