3-(2-methylimidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide

C19H32N4O2 — CID 72904742

IUPAC3-(2-methylimidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide
SMILESCCC[C@H]1CN(C2CCOCC2)C[C@@H]1NC(=O)CCn1ccnc1C
InChIInChI=1S/C19H32N4O2/c1-3-4-16-13-23(17-6-11-25-12-7-17)14-18(16)21-19(24)5-9-22-10-8-20-15(22)2/h8,10,16-18H,3-7,9,11-14H2,1-2H3,(H,21,24)/t16-,18-/m0/s1
InChIKeyJTVIHUKVSCKRCM-WMZOPIPTSA-N
MW348.49 g/mol
LogP1.98
Rot. Bonds7

About 3-(2-methylimidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide

3-(2-methylimidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide (PubChem CID 72904742) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-(2-methylimidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name3-(2-methylimidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide
PubChem CID72904742
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name3-(2-methylimidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide
SMILESCCC[C@H]1CN(C2CCOCC2)C[C@@H]1NC(=O)CCn1ccnc1C
InChIInChI=1S/C19H32N4O2/c1-3-4-16-13-23(17-6-11-25-12-7-17)14-18(16)21-19(24)5-9-22-10-8-20-15(22)2/h8,10,16-18H,3-7,9,11-14H2,1-2H3,(H,21,24)/t16-,18-/m0/s1
InChIKeyJTVIHUKVSCKRCM-WMZOPIPTSA-N
XLogP1.98
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylimidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide?
The IUPAC name of 3-(2-methylimidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide (CID 72904742) is 3-(2-methylimidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide.
What is the SMILES notation for 3-(2-methylimidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide?
The canonical SMILES for 3-(2-methylimidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide is CCC[C@H]1CN(C2CCOCC2)C[C@@H]1NC(=O)CCn1ccnc1C.
What is the InChIKey of 3-(2-methylimidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide?
The InChIKey is JTVIHUKVSCKRCM-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-3-4-16-13-23(17-6-11-25-12-7-17)14-18(16)21-19(24)5-9-22-10-8-20-15(22)2/h8,10,16-18H,3-7,9,11-14H2,1-2H3,(H,21,24)/t16-,18-/m0/s1.
What are the key properties of 3-(2-methylimidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide?
3-(2-methylimidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide has a molecular weight of 348.49 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylimidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide is sourced from PubChem (CID 72904742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).