N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide

C22H24Cl2N2O — CID 68884586

IUPACN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide
SMILESO=C(CC=Cc1ccccc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H24Cl2N2O/c23-20-10-9-18(15-21(20)24)16-26-13-11-19(12-14-26)25-22(27)8-4-7-17-5-2-1-3-6-17/h1-7,9-10,15,19H,8,11-14,16H2,(H,25,27)
InChIKeyCMCLWCWCQNRUOD-UHFFFAOYSA-N
MW403.35 g/mol
LogP5.18
Rot. Bonds6

About N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide

N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide (PubChem CID 68884586) has the molecular formula C22H24Cl2N2O and a molecular weight of 403.35 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide
PubChem CID68884586
Molecular FormulaC22H24Cl2N2O
Molecular Weight403.35 g/mol
Exact Mass402.13
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide
SMILESO=C(CC=Cc1ccccc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H24Cl2N2O/c23-20-10-9-18(15-21(20)24)16-26-13-11-19(12-14-26)25-22(27)8-4-7-17-5-2-1-3-6-17/h1-7,9-10,15,19H,8,11-14,16H2,(H,25,27)
InChIKeyCMCLWCWCQNRUOD-UHFFFAOYSA-N
XLogP5.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-phenylsulfanylpropanamide
CID 22396246
lithium;4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutanoic acid;hydride
CID 173119954
1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327107
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-pyrimidin-2-yloxyacetamide
CID 22396240
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-methoxyacetamide
CID 86993237
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-pyridin-2-ylbutanediamide
CID 20794188
(E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[3-(trifluoromethyl)phenyl]but-3-enamide
CID 139945871
N-(1-benzylpiperidin-4-yl)-3,4-dichlorobenzamide
CID 17250317
1-amino-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]cyclopentane-1-carboxamide
CID 119883492
1-amino-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119883491
2-(3,4-dichlorophenyl)-N-(1-phenylpiperidin-4-yl)acetamide
CID 60566359
2-(3,4-dichlorophenyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]acetamide
CID 52719023

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide (CID 68884586) is N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide is O=C(CC=Cc1ccccc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide?
The InChIKey is CMCLWCWCQNRUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O/c23-20-10-9-18(15-21(20)24)16-26-13-11-19(12-14-26)25-22(27)8-4-7-17-5-2-1-3-6-17/h1-7,9-10,15,19H,8,11-14,16H2,(H,25,27).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide?
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide has a molecular weight of 403.35 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide is sourced from PubChem (CID 68884586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).