N-[[(3S,4S)-3-hydroxy-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl]-2-methylbenzamide

C20H29N3O3 — CID 56896364

IUPACN-[[(3S,4S)-3-hydroxy-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC[C@@H]1CCN(C(=O)CN2CCCC2)C[C@H]1O
InChIInChI=1S/C20H29N3O3/c1-15-6-2-3-7-17(15)20(26)21-12-16-8-11-23(13-18(16)24)19(25)14-22-9-4-5-10-22/h2-3,6-7,16,18,24H,4-5,8-14H2,1H3,(H,21,26)/t16-,18+/m0/s1
InChIKeyMBXHPKZKLRSXIY-FUHWJXTLSA-N
MW359.47 g/mol
LogP1.03
Rot. Bonds5

About N-[[(3S,4S)-3-hydroxy-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl]-2-methylbenzamide

N-[[(3S,4S)-3-hydroxy-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl]-2-methylbenzamide (PubChem CID 56896364) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is N-[[(3S,4S)-3-hydroxy-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[(3S,4S)-3-hydroxy-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl]-2-methylbenzamide
PubChem CID56896364
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC NameN-[[(3S,4S)-3-hydroxy-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC[C@@H]1CCN(C(=O)CN2CCCC2)C[C@H]1O
InChIInChI=1S/C20H29N3O3/c1-15-6-2-3-7-17(15)20(26)21-12-16-8-11-23(13-18(16)24)19(25)14-22-9-4-5-10-22/h2-3,6-7,16,18,24H,4-5,8-14H2,1H3,(H,21,26)/t16-,18+/m0/s1
InChIKeyMBXHPKZKLRSXIY-FUHWJXTLSA-N
XLogP1.03
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(3S,4S)-3-hydroxy-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl]-2-methylbenzamide with MolForge

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Related Compounds

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N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
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N-tert-butyl-1-[4-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-butyl]piperidine-2-carboxamide
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2-[3-[(3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]isoquinolin-1-one
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CID 74223373
2-cyclopropyl-N-[(3S,4R)-4-(3-hydroxypyrrolidin-1-yl)oxan-3-yl]-4-(trifluoromethyl)benzamide
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N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-3-(pyrrolidin-3-yl)benzamide
CID 76900797
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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-3-hydroxy-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[(3S,4S)-3-hydroxy-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl]-2-methylbenzamide (CID 56896364) is N-[[(3S,4S)-3-hydroxy-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[(3S,4S)-3-hydroxy-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[(3S,4S)-3-hydroxy-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC[C@@H]1CCN(C(=O)CN2CCCC2)C[C@H]1O.
What is the InChIKey of N-[[(3S,4S)-3-hydroxy-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl]-2-methylbenzamide?
The InChIKey is MBXHPKZKLRSXIY-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-15-6-2-3-7-17(15)20(26)21-12-16-8-11-23(13-18(16)24)19(25)14-22-9-4-5-10-22/h2-3,6-7,16,18,24H,4-5,8-14H2,1H3,(H,21,26)/t16-,18+/m0/s1.
What are the key properties of N-[[(3S,4S)-3-hydroxy-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl]-2-methylbenzamide?
N-[[(3S,4S)-3-hydroxy-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl]-2-methylbenzamide has a molecular weight of 359.47 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-3-hydroxy-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 56896364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).