4-[[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide

C30H32IN3O2 — CID 10121322

IUPAC4-[[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4ncoc4c3)CC2)cc1)c1ccc(I)cc1
InChIInChI=1S/C30H32IN3O2/c1-2-27(24-8-10-26(31)11-9-24)33-30(35)25-6-3-21(4-7-25)17-22-13-15-34(16-14-22)19-23-5-12-28-29(18-23)36-20-32-28/h3-12,18,20,22,27H,2,13-17,19H2,1H3,(H,33,35)/t27-/m1/s1
InChIKeyQKTTUVSGLKFFSM-HHHXNRCGSA-N
MW593.51 g/mol
LogP6.77
Rot. Bonds8

About 4-[[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide

4-[[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide (PubChem CID 10121322) has the molecular formula C30H32IN3O2 and a molecular weight of 593.51 g/mol. Its IUPAC name is 4-[[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide.

Molecular Properties

Compound Name4-[[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide
PubChem CID10121322
Molecular FormulaC30H32IN3O2
Molecular Weight593.51 g/mol
Exact Mass593.15
IUPAC Name4-[[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4ncoc4c3)CC2)cc1)c1ccc(I)cc1
InChIInChI=1S/C30H32IN3O2/c1-2-27(24-8-10-26(31)11-9-24)33-30(35)25-6-3-21(4-7-25)17-22-13-15-34(16-14-22)19-23-5-12-28-29(18-23)36-20-32-28/h3-12,18,20,22,27H,2,13-17,19H2,1H3,(H,33,35)/t27-/m1/s1
InChIKeyQKTTUVSGLKFFSM-HHHXNRCGSA-N
XLogP6.77
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.51
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)butyl]benzamide
CID 12020164
4-[[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide
CID 59916423
4-[[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]methyl]-N-[1-(4-iodophenyl)propyl]benzamide
CID 22890494
N-[(1S)-1-(3,4-dimethylphenyl)propyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 94014059
N-[(1R)-1-(3,4-dimethylphenyl)propyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 94014052
4-(azepan-1-ylmethyl)-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 94024816
N-[1-(3,4-dimethylphenyl)propyl]-4-[(3-methylpiperidin-1-yl)methyl]benzamide
CID 46766736
N-[(1S)-1-(4-methoxyphenyl)propyl]-4-(morpholin-4-ylmethyl)benzamide
CID 28579988
4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide
CID 98050774
N-[(1R)-1-(4-methylphenyl)propyl]-3-(morpholin-4-ylmethyl)benzamide
CID 94013067
N-[1-(4-methoxyphenyl)propyl]-4-[(3-methylpiperidin-1-yl)methyl]benzamide
CID 43876464
4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 94014174

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide?
The IUPAC name of 4-[[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide (CID 10121322) is 4-[[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide.
What is the SMILES notation for 4-[[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide?
The canonical SMILES for 4-[[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide is CC[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4ncoc4c3)CC2)cc1)c1ccc(I)cc1.
What is the InChIKey of 4-[[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide?
The InChIKey is QKTTUVSGLKFFSM-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32IN3O2/c1-2-27(24-8-10-26(31)11-9-24)33-30(35)25-6-3-21(4-7-25)17-22-13-15-34(16-14-22)19-23-5-12-28-29(18-23)36-20-32-28/h3-12,18,20,22,27H,2,13-17,19H2,1H3,(H,33,35)/t27-/m1/s1.
What are the key properties of 4-[[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide?
4-[[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide has a molecular weight of 593.51 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide is sourced from PubChem (CID 10121322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).