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

C37H44ClN3O4 — CID 69242000

IUPAC4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2-ethylbutanoyl)amino]methyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]benzamide
SMILESCCC(CC)C(=O)N(Cc1ccc(C(=O)NC(Cc2ccccc2)C2=COCO2)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C37H44ClN3O4/c1-3-30(4-2)37(43)41(33-18-20-40(21-19-33)23-28-12-16-32(38)17-13-28)24-29-10-14-31(15-11-29)36(42)39-34(35-25-44-26-45-35)22-27-8-6-5-7-9-27/h5-17,25,30,33-34H,3-4,18-24,26H2,1-2H3,(H,39,42)
InChIKeyLNSXXNJRXIUQKD-UHFFFAOYSA-N
MW630.23 g/mol
LogP6.96
Rot. Bonds13

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

4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2-ethylbutanoyl)amino]methyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]benzamide (PubChem CID 69242000) has the molecular formula C37H44ClN3O4 and a molecular weight of 630.23 g/mol. Its IUPAC name is 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2-ethylbutanoyl)amino]methyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2-ethylbutanoyl)amino]methyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]benzamide
PubChem CID69242000
Molecular FormulaC37H44ClN3O4
Molecular Weight630.23 g/mol
Exact Mass629.30
IUPAC Name4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2-ethylbutanoyl)amino]methyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]benzamide
SMILESCCC(CC)C(=O)N(Cc1ccc(C(=O)NC(Cc2ccccc2)C2=COCO2)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C37H44ClN3O4/c1-3-30(4-2)37(43)41(33-18-20-40(21-19-33)23-28-12-16-32(38)17-13-28)24-29-10-14-31(15-11-29)36(42)39-34(35-25-44-26-45-35)22-27-8-6-5-7-9-27/h5-17,25,30,33-34H,3-4,18-24,26H2,1-2H3,(H,39,42)
InChIKeyLNSXXNJRXIUQKD-UHFFFAOYSA-N
XLogP6.96
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.23
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
4-[[[1-[(4-bromophenyl)methyl]piperidin-4-yl]-(2-ethylbutanoyl)amino]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 69241884
4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 24830733
4-chloro-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112759974
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CID 42696418
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CID 112802698
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 1076471
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidin-4-amine
CID 806863
1-[(4-chlorophenyl)methyl]-N-[(1R)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide
CID 94025097
4-chloro-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide
CID 108760627
4-(carbamoylamino)-N-[2-(4-chlorophenyl)-1-phenylethyl]benzamide
CID 55976674
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CID 92674060

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2-ethylbutanoyl)amino]methyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]benzamide?
The IUPAC name of 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2-ethylbutanoyl)amino]methyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]benzamide (CID 69242000) is 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2-ethylbutanoyl)amino]methyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]benzamide.
What is the SMILES notation for 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2-ethylbutanoyl)amino]methyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]benzamide?
The canonical SMILES for 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2-ethylbutanoyl)amino]methyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]benzamide is CCC(CC)C(=O)N(Cc1ccc(C(=O)NC(Cc2ccccc2)C2=COCO2)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2-ethylbutanoyl)amino]methyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]benzamide?
The InChIKey is LNSXXNJRXIUQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44ClN3O4/c1-3-30(4-2)37(43)41(33-18-20-40(21-19-33)23-28-12-16-32(38)17-13-28)24-29-10-14-31(15-11-29)36(42)39-34(35-25-44-26-45-35)22-27-8-6-5-7-9-27/h5-17,25,30,33-34H,3-4,18-24,26H2,1-2H3,(H,39,42).
What are the key properties of 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2-ethylbutanoyl)amino]methyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]benzamide?
4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2-ethylbutanoyl)amino]methyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]benzamide has a molecular weight of 630.23 g/mol, XLogP of 6.96, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2-ethylbutanoyl)amino]methyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]benzamide is sourced from PubChem (CID 69242000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).