N-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide

C20H23N5O — CID 124750984

IUPACN-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide
SMILESCc1ccccc1CN1CC[C@@H](CNC(=O)c2ccc3n[nH]nc3c2)C1
InChIInChI=1S/C20H23N5O/c1-14-4-2-3-5-17(14)13-25-9-8-15(12-25)11-21-20(26)16-6-7-18-19(10-16)23-24-22-18/h2-7,10,15H,8-9,11-13H2,1H3,(H,21,26)(H,22,23,24)/t15-/m0/s1
InChIKeyFOFBTRPGROVDOB-HNNXBMFYSA-N
MW349.44 g/mol
LogP2.52
Rot. Bonds5

About N-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide

N-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide (PubChem CID 124750984) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is N-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide
PubChem CID124750984
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC NameN-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide
SMILESCc1ccccc1CN1CC[C@@H](CNC(=O)c2ccc3n[nH]nc3c2)C1
InChIInChI=1S/C20H23N5O/c1-14-4-2-3-5-17(14)13-25-9-8-15(12-25)11-21-20(26)16-6-7-18-19(10-16)23-24-22-18/h2-7,10,15H,8-9,11-13H2,1H3,(H,21,26)(H,22,23,24)/t15-/m0/s1
InChIKeyFOFBTRPGROVDOB-HNNXBMFYSA-N
XLogP2.52
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]tetrazolo[1,5-a]pyridine-7-carboxamide
CID 126424203
5-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-1,3-oxazole-4-carboxamide
CID 118778620
2,4-dimethyl-N-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrimidine-5-carboxamide
CID 95199376
1-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)pyrazole-5-carboxamide
CID 70767251
N-[[1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-hydroxybenzamide
CID 56707945
N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-oxopiperazine-1-carboxamide
CID 122568839
N-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide
CID 99928341
3-chloro-4-hydroxy-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzamide
CID 56704399
N-[[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-hydroxybenzamide
CID 56706496
3-(2-methylbenzimidazol-1-yl)-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]propanamide
CID 131903613
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 125168955
N-[(1-acetylpiperidin-4-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide (CID 124750984) is N-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide is Cc1ccccc1CN1CC[C@@H](CNC(=O)c2ccc3n[nH]nc3c2)C1.
What is the InChIKey of N-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is FOFBTRPGROVDOB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-14-4-2-3-5-17(14)13-25-9-8-15(12-25)11-21-20(26)16-6-7-18-19(10-16)23-24-22-18/h2-7,10,15H,8-9,11-13H2,1H3,(H,21,26)(H,22,23,24)/t15-/m0/s1.
What are the key properties of N-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide?
N-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 124750984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).