3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzamide

C18H26N6O — CID 97217347

IUPAC3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzamide
SMILESCc1nnc(CN(C)[C@@H]2CCN(Cc3cccc(C(N)=O)c3)C2)n1C
InChIInChI=1S/C18H26N6O/c1-13-20-21-17(23(13)3)12-22(2)16-7-8-24(11-16)10-14-5-4-6-15(9-14)18(19)25/h4-6,9,16H,7-8,10-12H2,1-3H3,(H2,19,25)/t16-/m1/s1
InChIKeyHKZQBNXPQFADNA-MRXNPFEDSA-N
MW342.45 g/mol
LogP0.93
Rot. Bonds6

About 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzamide

3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzamide (PubChem CID 97217347) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzamide
PubChem CID97217347
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzamide
SMILESCc1nnc(CN(C)[C@@H]2CCN(Cc3cccc(C(N)=O)c3)C2)n1C
InChIInChI=1S/C18H26N6O/c1-13-20-21-17(23(13)3)12-22(2)16-7-8-24(11-16)10-14-5-4-6-15(9-14)18(19)25/h4-6,9,16H,7-8,10-12H2,1-3H3,(H2,19,25)/t16-/m1/s1
InChIKeyHKZQBNXPQFADNA-MRXNPFEDSA-N
XLogP0.93
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzamide with MolForge

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Related Compounds

3-[[(3R)-3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]methyl]benzamide
CID 97008210
3-[[(3S)-3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzamide
CID 96512219
(3S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine
CID 97074834
3-[(3-aminopyrrolidin-1-yl)methyl]benzamide;hydrochloride
CID 119917602
2-[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-pyridin-3-ylacetamide
CID 97074795
3-[[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]benzamide
CID 154744472
(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine
CID 97004091
3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 97074825
N-methyl-3-[[3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]methyl]benzamide
CID 71872721
3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzamide;hydrochloride
CID 119927575
3-[(3-formylpiperidin-1-yl)methyl]benzamide
CID 62656741
3-[[3-(1-aminoethyl)piperidin-1-yl]methyl]benzamide;hydrochloride
CID 119925700

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzamide?
The IUPAC name of 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzamide (CID 97217347) is 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzamide is Cc1nnc(CN(C)[C@@H]2CCN(Cc3cccc(C(N)=O)c3)C2)n1C.
What is the InChIKey of 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzamide?
The InChIKey is HKZQBNXPQFADNA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H26N6O/c1-13-20-21-17(23(13)3)12-22(2)16-7-8-24(11-16)10-14-5-4-6-15(9-14)18(19)25/h4-6,9,16H,7-8,10-12H2,1-3H3,(H2,19,25)/t16-/m1/s1.
What are the key properties of 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzamide?
3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzamide has a molecular weight of 342.45 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzamide is sourced from PubChem (CID 97217347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).