[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium

C28H35N3O+2 — CID 8641765

IUPAC[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
SMILESCc1ccc([C@@H]([NH2+]CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C28H33N3O/c1-22-12-14-25(15-13-22)28(24-10-6-3-7-11-24)29-20-27(32)30-26-16-18-31(19-17-26)21-23-8-4-2-5-9-23/h2-15,26,28-29H,16-21H2,1H3,(H,30,32)/p+2/t28-/m0/s1
InChIKeyPGGOGCZTIDKMBB-NDEPHWFRSA-P
MW429.61 g/mol
LogP2.01
Rot. Bonds8

About [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium

[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium (PubChem CID 8641765) has the molecular formula C28H35N3O+2 and a molecular weight of 429.61 g/mol. Its IUPAC name is [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium.

Molecular Properties

Compound Name[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
PubChem CID8641765
Molecular FormulaC28H35N3O+2
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
SMILESCc1ccc([C@@H]([NH2+]CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C28H33N3O/c1-22-12-14-25(15-13-22)28(24-10-6-3-7-11-24)29-20-27(32)30-26-16-18-31(19-17-26)21-23-8-4-2-5-9-23/h2-15,26,28-29H,16-21H2,1H3,(H,30,32)/p+2/t28-/m0/s1
InChIKeyPGGOGCZTIDKMBB-NDEPHWFRSA-P
XLogP2.01
TPSA50.15 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium with MolForge

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Related Compounds

[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 8639286
[(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium
CID 8641390
[2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392768
N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide
CID 7354720
(3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide
CID 8590083
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3,3-diphenylpropanamide
CID 8909675
N-(1-benzylpiperidin-1-ium-4-yl)-2-(4-bromophenyl)acetamide
CID 9208935
N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-1-ium-4-yl]-2-phenylacetamide
CID 7411522
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea
CID 2464474
ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773087
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 9488628
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 9488626

Frequently Asked Questions

What is the IUPAC name of [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium?
The IUPAC name of [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium (CID 8641765) is [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium.
What is the SMILES notation for [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium?
The canonical SMILES for [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium is Cc1ccc([C@@H]([NH2+]CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c2ccccc2)cc1.
What is the InChIKey of [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium?
The InChIKey is PGGOGCZTIDKMBB-NDEPHWFRSA-P. The full InChI is InChI=1S/C28H33N3O/c1-22-12-14-25(15-13-22)28(24-10-6-3-7-11-24)29-20-27(32)30-26-16-18-31(19-17-26)21-23-8-4-2-5-9-23/h2-15,26,28-29H,16-21H2,1H3,(H,30,32)/p+2/t28-/m0/s1.
What are the key properties of [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium?
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium has a molecular weight of 429.61 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium is sourced from PubChem (CID 8641765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).