1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

C18H26N6O — CID 124868965

IUPAC1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESC[C@H](Cn1cncn1)NC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1C
InChIInChI=1S/C18H26N6O/c1-14-8-23(10-16-6-4-3-5-7-16)11-17(14)22-18(25)21-15(2)9-24-13-19-12-20-24/h3-7,12-15,17H,8-11H2,1-2H3,(H2,21,22,25)/t14-,15-,17-/m1/s1
InChIKeyZNXUPLDEPPNTGW-BFYDXBDKSA-N
MW342.45 g/mol
LogP1.49
Rot. Bonds6

About 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (PubChem CID 124868965) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
PubChem CID124868965
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESC[C@H](Cn1cncn1)NC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1C
InChIInChI=1S/C18H26N6O/c1-14-8-23(10-16-6-4-3-5-7-16)11-17(14)22-18(25)21-15(2)9-24-13-19-12-20-24/h3-7,12-15,17H,8-11H2,1-2H3,(H2,21,22,25)/t14-,15-,17-/m1/s1
InChIKeyZNXUPLDEPPNTGW-BFYDXBDKSA-N
XLogP1.49
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 124868966
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 99108818
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 124829423
N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
CID 131228607
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
CID 99855312
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
CID 129446372
1-[4-(morpholin-4-ylmethyl)phenyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 72868222
1-(1-benzyl-4-methylpyrrolidin-3-yl)-3-(2-imidazol-1-ylethyl)urea
CID 75478257
3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea
CID 98889493
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea
CID 124738956
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 111119606
1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 129446266

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The IUPAC name of 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (CID 124868965) is 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is C[C@H](Cn1cncn1)NC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1C.
What is the InChIKey of 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The InChIKey is ZNXUPLDEPPNTGW-BFYDXBDKSA-N. The full InChI is InChI=1S/C18H26N6O/c1-14-8-23(10-16-6-4-3-5-7-16)11-17(14)22-18(25)21-15(2)9-24-13-19-12-20-24/h3-7,12-15,17H,8-11H2,1-2H3,(H2,21,22,25)/t14-,15-,17-/m1/s1.
What are the key properties of 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea has a molecular weight of 342.45 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 124868965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).