4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide

C30H41Cl2N3O3 — CID 74433427

IUPAC4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide
SMILESCCC(NC(=O)C(C)(CCN1CCC(N(CCOC)C(C)=O)CC1)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C30H41Cl2N3O3/c1-5-28(23-9-7-6-8-10-23)33-29(37)30(3,24-11-12-26(31)27(32)21-24)15-18-34-16-13-25(14-17-34)35(22(2)36)19-20-38-4/h6-12,21,25,28H,5,13-20H2,1-4H3,(H,33,37)
InChIKeyYDKXIFOAPHBJHX-UHFFFAOYSA-N
MW562.58 g/mol
LogP5.87
Rot. Bonds12

About 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide

4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide (PubChem CID 74433427) has the molecular formula C30H41Cl2N3O3 and a molecular weight of 562.58 g/mol. Its IUPAC name is 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide.

Molecular Properties

Compound Name4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide
PubChem CID74433427
Molecular FormulaC30H41Cl2N3O3
Molecular Weight562.58 g/mol
Exact Mass561.25
IUPAC Name4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide
SMILESCCC(NC(=O)C(C)(CCN1CCC(N(CCOC)C(C)=O)CC1)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C30H41Cl2N3O3/c1-5-28(23-9-7-6-8-10-23)33-29(37)30(3,24-11-12-26(31)27(32)21-24)15-18-34-16-13-25(14-17-34)35(22(2)36)19-20-38-4/h6-12,21,25,28H,5,13-20H2,1-4H3,(H,33,37)
InChIKeyYDKXIFOAPHBJHX-UHFFFAOYSA-N
XLogP5.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide
CID 66646116
2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one
CID 143775959
4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide
CID 58119960
2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
CID 76580957
2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one
CID 143776051
N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide
CID 143775969
2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid
CID 66646719
(2R)-2-(4-chloro-3-methylphenyl)-2-methyl-6-[4-[(2-oxocyclohexyl)methyl]cyclohexyl]-N-[(1R)-1-phenylpropyl]hexanamide
CID 143776060
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid
CID 121348059
2-(2-methoxyethoxy)-N-(1-phenylpropyl)acetamide
CID 103612351
tert-butyl 4-[2-[(3,4-dichlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373331
2-(3,4-dichlorophenyl)-2-ethyl-4-[4-[ethyl(methylsulfonyl)amino]piperidin-1-yl]butanoic acid
CID 68594962

Frequently Asked Questions

What is the IUPAC name of 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide?
The IUPAC name of 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide (CID 74433427) is 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide.
What is the SMILES notation for 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide?
The canonical SMILES for 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide is CCC(NC(=O)C(C)(CCN1CCC(N(CCOC)C(C)=O)CC1)c1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide?
The InChIKey is YDKXIFOAPHBJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41Cl2N3O3/c1-5-28(23-9-7-6-8-10-23)33-29(37)30(3,24-11-12-26(31)27(32)21-24)15-18-34-16-13-25(14-17-34)35(22(2)36)19-20-38-4/h6-12,21,25,28H,5,13-20H2,1-4H3,(H,33,37).
What are the key properties of 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide?
4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide has a molecular weight of 562.58 g/mol, XLogP of 5.87, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide is sourced from PubChem (CID 74433427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).