2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide;hydrochloride

C17H26ClN3O — CID 120663847

IUPAC2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide;hydrochloride
SMILESCc1ccccc1CN(C)C(=O)CN1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C17H25N3O.ClH/c1-13-5-3-4-6-14(13)9-19(2)17(21)12-20-10-15-7-18-8-16(15)11-20;/h3-6,15-16,18H,7-12H2,1-2H3;1H/t15-,16+;
InChIKeyPKRGULBJDBHNDK-FAESNJTISA-N
MW323.87 g/mol
LogP1.53
Rot. Bonds4

About 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide;hydrochloride

2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide;hydrochloride (PubChem CID 120663847) has the molecular formula C17H26ClN3O and a molecular weight of 323.87 g/mol. Its IUPAC name is 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide;hydrochloride
PubChem CID120663847
Molecular FormulaC17H26ClN3O
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC Name2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide;hydrochloride
SMILESCc1ccccc1CN(C)C(=O)CN1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C17H25N3O.ClH/c1-13-5-3-4-6-14(13)9-19(2)17(21)12-20-10-15-7-18-8-16(15)11-20;/h3-6,15-16,18H,7-12H2,1-2H3;1H/t15-,16+;
InChIKeyPKRGULBJDBHNDK-FAESNJTISA-N
XLogP1.53
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide;hydrochloride with MolForge

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Related Compounds

2-(3,5-dimethylpiperazin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide;hydrochloride
CID 119923943
2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide;hydrochloride
CID 120663923
2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 78963394
2-(3-hydroxypyrrolidin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 62916160
2-(4-aminopiperidin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 43556426
N-methyl-N-[(2-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide
CID 27129035
2-(4-hydroxy-3-methylpiperidin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 114681183
2-[(3R)-3-aminopiperidin-1-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 102977293
ethyl 1-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 78787338
N-methyl-N-[(2-methylphenyl)methyl]-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide;hydrochloride
CID 119921076
2-[4-(ethylaminomethyl)piperidin-1-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 119927875
2-hydroxy-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 16769161

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide;hydrochloride?
The IUPAC name of 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide;hydrochloride (CID 120663847) is 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide;hydrochloride?
The canonical SMILES for 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide;hydrochloride is Cc1ccccc1CN(C)C(=O)CN1C[C@H]2CNC[C@H]2C1.Cl.
What is the InChIKey of 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide;hydrochloride?
The InChIKey is PKRGULBJDBHNDK-FAESNJTISA-N. The full InChI is InChI=1S/C17H25N3O.ClH/c1-13-5-3-4-6-14(13)9-19(2)17(21)12-20-10-15-7-18-8-16(15)11-20;/h3-6,15-16,18H,7-12H2,1-2H3;1H/t15-,16+;.
What are the key properties of 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide;hydrochloride?
2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide;hydrochloride has a molecular weight of 323.87 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 120663847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).