N-[3-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide

C22H33N3O2 — CID 124815650

IUPACN-[3-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCC(=O)N1CCC[C@H](N2[C@H](C)CC[C@H]2C)C1
InChIInChI=1S/C22H33N3O2/c1-16-7-4-5-9-20(16)22(27)23-13-12-21(26)24-14-6-8-19(15-24)25-17(2)10-11-18(25)3/h4-5,7,9,17-19H,6,8,10-15H2,1-3H3,(H,23,27)/t17-,18-,19+/m1/s1
InChIKeyLOCZLRVSYOEEJW-QRVBRYPASA-N
MW371.53 g/mol
LogP2.98
Rot. Bonds5

About N-[3-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide

N-[3-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide (PubChem CID 124815650) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is N-[3-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide
PubChem CID124815650
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC NameN-[3-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCC(=O)N1CCC[C@H](N2[C@H](C)CC[C@H]2C)C1
InChIInChI=1S/C22H33N3O2/c1-16-7-4-5-9-20(16)22(27)23-13-12-21(26)24-14-6-8-19(15-24)25-17(2)10-11-18(25)3/h4-5,7,9,17-19H,6,8,10-15H2,1-3H3,(H,23,27)/t17-,18-,19+/m1/s1
InChIKeyLOCZLRVSYOEEJW-QRVBRYPASA-N
XLogP2.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide with MolForge

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Related Compounds

N-[3-[(3S)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide
CID 52520619
2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 8868826
2-methoxy-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]benzamide
CID 24818354
2-methyl-N-[3-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 55563545
N-[3-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide
CID 51327520
methyl (2R)-4-[3-[(2-methylbenzoyl)amino]propanoyl]thiomorpholine-2-carboxylate
CID 9084221
N-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carboxamide
CID 94815523
2-methyl-N-[3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 134012928
2-iodo-3-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 51118177
2-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 70845742
3-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]benzamide
CID 17018957
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylbenzamide
CID 8967289

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide?
The IUPAC name of N-[3-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide (CID 124815650) is N-[3-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCCC(=O)N1CCC[C@H](N2[C@H](C)CC[C@H]2C)C1.
What is the InChIKey of N-[3-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide?
The InChIKey is LOCZLRVSYOEEJW-QRVBRYPASA-N. The full InChI is InChI=1S/C22H33N3O2/c1-16-7-4-5-9-20(16)22(27)23-13-12-21(26)24-14-6-8-19(15-24)25-17(2)10-11-18(25)3/h4-5,7,9,17-19H,6,8,10-15H2,1-3H3,(H,23,27)/t17-,18-,19+/m1/s1.
What are the key properties of N-[3-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide?
N-[3-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide has a molecular weight of 371.53 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide is sourced from PubChem (CID 124815650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).