N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzamide

C38H47N3O6 — CID 69243181

IUPACN-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzamide
SMILESCCC(CC)C(=O)N(Cc1ccc(C(=O)NC(Cc2ccccc2)C2=COCO2)cc1)C1CCN(Cc2ccc(OC)c(O)c2)CC1
InChIInChI=1S/C38H47N3O6/c1-4-30(5-2)38(44)41(32-17-19-40(20-18-32)23-29-13-16-35(45-3)34(42)22-29)24-28-11-14-31(15-12-28)37(43)39-33(36-25-46-26-47-36)21-27-9-7-6-8-10-27/h6-16,22,25,30,32-33,42H,4-5,17-21,23-24,26H2,1-3H3,(H,39,43)
InChIKeyRAYINEZKYSWOMK-UHFFFAOYSA-N
MW641.81 g/mol
LogP6.02
Rot. Bonds14

About N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzamide

N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzamide (PubChem CID 69243181) has the molecular formula C38H47N3O6 and a molecular weight of 641.81 g/mol. Its IUPAC name is N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzamide
PubChem CID69243181
Molecular FormulaC38H47N3O6
Molecular Weight641.81 g/mol
Exact Mass641.35
IUPAC NameN-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzamide
SMILESCCC(CC)C(=O)N(Cc1ccc(C(=O)NC(Cc2ccccc2)C2=COCO2)cc1)C1CCN(Cc2ccc(OC)c(O)c2)CC1
InChIInChI=1S/C38H47N3O6/c1-4-30(5-2)38(44)41(32-17-19-40(20-18-32)23-29-13-16-35(45-3)34(42)22-29)24-28-11-14-31(15-12-28)37(43)39-33(36-25-46-26-47-36)21-27-9-7-6-8-10-27/h6-16,22,25,30,32-33,42H,4-5,17-21,23-24,26H2,1-3H3,(H,39,43)
InChIKeyRAYINEZKYSWOMK-UHFFFAOYSA-N
XLogP6.02
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.81
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzamide with MolForge

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Related Compounds

4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2-ethylbutanoyl)amino]methyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]benzamide
CID 69242000
4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 24830733
4-[[[1-[(4-bromophenyl)methyl]piperidin-4-yl]-(2-ethylbutanoyl)amino]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 69241884
N-(4-ethylphenyl)-N-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylpropanamide
CID 42858416
N-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide
CID 69243088
N-[(1R)-1,2-diphenylethyl]-3-fluoro-4-methoxybenzamide
CID 27708301
1-benzyl-N-[1-(3,4-dimethoxyphenyl)propyl]piperidine-4-carboxamide
CID 46766819
N-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]-4-fluorobenzamide
CID 4318672
4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 94014174
N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid
CID 163328607
1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071834
[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol
CID 87013412

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzamide?
The IUPAC name of N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzamide (CID 69243181) is N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzamide.
What is the SMILES notation for N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzamide?
The canonical SMILES for N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzamide is CCC(CC)C(=O)N(Cc1ccc(C(=O)NC(Cc2ccccc2)C2=COCO2)cc1)C1CCN(Cc2ccc(OC)c(O)c2)CC1.
What is the InChIKey of N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzamide?
The InChIKey is RAYINEZKYSWOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N3O6/c1-4-30(5-2)38(44)41(32-17-19-40(20-18-32)23-29-13-16-35(45-3)34(42)22-29)24-28-11-14-31(15-12-28)37(43)39-33(36-25-46-26-47-36)21-27-9-7-6-8-10-27/h6-16,22,25,30,32-33,42H,4-5,17-21,23-24,26H2,1-3H3,(H,39,43).
What are the key properties of N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzamide?
N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzamide has a molecular weight of 641.81 g/mol, XLogP of 6.02, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzamide is sourced from PubChem (CID 69243181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).