N-[1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-phenylprop-2-enamide;hydrochloride

C22H27ClN2O — CID 169432770

IUPACN-[1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-phenylprop-2-enamide;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c(CCN2CCC(N(C(=O)C=C)c3ccccc3)CC2)c([2H])c1[2H]
InChIInChI=1S/C22H26N2O.ClH/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;/h2-12,21H,1,13-18H2;1H/i3D,5D,6D,9D,10D;
InChIKeyYUHNRLIKLNYPDD-BSBWQDPUSA-N
MW375.95 g/mol
LogP4.33
Rot. Bonds6

About N-[1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-phenylprop-2-enamide;hydrochloride

N-[1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-phenylprop-2-enamide;hydrochloride (PubChem CID 169432770) has the molecular formula C22H27ClN2O and a molecular weight of 375.95 g/mol. Its IUPAC name is N-[1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-phenylprop-2-enamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-phenylprop-2-enamide;hydrochloride
PubChem CID169432770
Molecular FormulaC22H27ClN2O
Molecular Weight375.95 g/mol
Exact Mass375.21
IUPAC NameN-[1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-phenylprop-2-enamide;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c(CCN2CCC(N(C(=O)C=C)c3ccccc3)CC2)c([2H])c1[2H]
InChIInChI=1S/C22H26N2O.ClH/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;/h2-12,21H,1,13-18H2;1H/i3D,5D,6D,9D,10D;
InChIKeyYUHNRLIKLNYPDD-BSBWQDPUSA-N
XLogP4.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.95
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 165365115
2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 89108270
methyl (E)-4-oxo-4-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)but-2-enoate
CID 10834364
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345
2-chloro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 10689652
trans-(1S,2S)-2-[phenyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 178169179
2,2,2-trifluoro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 155907714
ethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 160668171
but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 68613507
2-chloro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 139032969
2-fluoro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 11631733
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide azide
CID 126650510

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-phenylprop-2-enamide;hydrochloride?
The IUPAC name of N-[1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-phenylprop-2-enamide;hydrochloride (CID 169432770) is N-[1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-phenylprop-2-enamide;hydrochloride.
What is the SMILES notation for N-[1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-phenylprop-2-enamide;hydrochloride?
The canonical SMILES for N-[1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-phenylprop-2-enamide;hydrochloride is Cl.[2H]c1c([2H])c([2H])c(CCN2CCC(N(C(=O)C=C)c3ccccc3)CC2)c([2H])c1[2H].
What is the InChIKey of N-[1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-phenylprop-2-enamide;hydrochloride?
The InChIKey is YUHNRLIKLNYPDD-BSBWQDPUSA-N. The full InChI is InChI=1S/C22H26N2O.ClH/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;/h2-12,21H,1,13-18H2;1H/i3D,5D,6D,9D,10D;.
What are the key properties of N-[1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-phenylprop-2-enamide;hydrochloride?
N-[1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-phenylprop-2-enamide;hydrochloride has a molecular weight of 375.95 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-phenylprop-2-enamide;hydrochloride is sourced from PubChem (CID 169432770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).