aniline;4-benzyl-1-(2-phenylethyl)piperidine;ethane;methane;1-(2-phenylethyl)piperidin-4-one;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;propanoyl chloride

C77H122ClN5O3 — CID 159860654

IUPACaniline;4-benzyl-1-(2-phenylethyl)piperidine;ethane;methane;1-(2-phenylethyl)piperidin-4-one;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;propanoyl chloride
SMILESC.CC.CC.CC.CC.CC.CC.CCC(=O)Cl.CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Nc1ccccc1.O=C1CCN(CCc2ccccc2)CC1.c1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O.C20H25N.C13H17NO.C6H7N.C3H5ClO.6C2H6.CH4/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;1-3-7-18(8-4-1)11-14-21-15-12-20(13-16-21)17-19-9-5-2-6-10-19;15-13-7-10-14(11-8-13)9-6-12-4-2-1-3-5-12;7-6-4-2-1-3-5-6;1-2-3(4)5;6*1-2;/h3-12,21H,2,13-18H2,1H3;1-10,20H,11-17H2;1-5H,6-11H2;1-5H,7H2;2H2,1H3;6*1-2H3;1H4
InChIKeyNRCDTMYJUGKPDA-UHFFFAOYSA-N
MW1201.31 g/mol
LogP19.44
Rot. Bonds15

About aniline;4-benzyl-1-(2-phenylethyl)piperidine;ethane;methane;1-(2-phenylethyl)piperidin-4-one;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;propanoyl chloride

aniline;4-benzyl-1-(2-phenylethyl)piperidine;ethane;methane;1-(2-phenylethyl)piperidin-4-one;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;propanoyl chloride (PubChem CID 159860654) has the molecular formula C77H122ClN5O3 and a molecular weight of 1201.31 g/mol. Its IUPAC name is aniline;4-benzyl-1-(2-phenylethyl)piperidine;ethane;methane;1-(2-phenylethyl)piperidin-4-one;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;propanoyl chloride.

Molecular Properties

Compound Nameaniline;4-benzyl-1-(2-phenylethyl)piperidine;ethane;methane;1-(2-phenylethyl)piperidin-4-one;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;propanoyl chloride
PubChem CID159860654
Molecular FormulaC77H122ClN5O3
Molecular Weight1201.31 g/mol
Exact Mass1199.92
IUPAC Nameaniline;4-benzyl-1-(2-phenylethyl)piperidine;ethane;methane;1-(2-phenylethyl)piperidin-4-one;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;propanoyl chloride
SMILESC.CC.CC.CC.CC.CC.CC.CCC(=O)Cl.CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Nc1ccccc1.O=C1CCN(CCc2ccccc2)CC1.c1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O.C20H25N.C13H17NO.C6H7N.C3H5ClO.6C2H6.CH4/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;1-3-7-18(8-4-1)11-14-21-15-12-20(13-16-21)17-19-9-5-2-6-10-19;15-13-7-10-14(11-8-13)9-6-12-4-2-1-3-5-12;7-6-4-2-1-3-5-6;1-2-3(4)5;6*1-2;/h3-12,21H,2,13-18H2,1H3;1-10,20H,11-17H2;1-5H,6-11H2;1-5H,7H2;2H2,1H3;6*1-2H3;1H4
InChIKeyNRCDTMYJUGKPDA-UHFFFAOYSA-N
XLogP19.44
TPSA90.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001201.31
LogP ≤ 519.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze aniline;4-benzyl-1-(2-phenylethyl)piperidine;ethane;methane;1-(2-phenylethyl)piperidin-4-one;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;propanoyl chloride with MolForge

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Related Compounds

ethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 160668171
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345
N-[1-[2-(3-aminophenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 25110126
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide azide
CID 126650510
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide sulfate
CID 53341505
but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 68613507
CID 162092395
CID 162092395
2-oxo-2-phenylmethoxyacetic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 155024434
1,1-diethoxyethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 166758697
2-chloro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 10689652
(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
CID 6445104
N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 165365115

Frequently Asked Questions

What is the IUPAC name of aniline;4-benzyl-1-(2-phenylethyl)piperidine;ethane;methane;1-(2-phenylethyl)piperidin-4-one;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;propanoyl chloride?
The IUPAC name of aniline;4-benzyl-1-(2-phenylethyl)piperidine;ethane;methane;1-(2-phenylethyl)piperidin-4-one;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;propanoyl chloride (CID 159860654) is aniline;4-benzyl-1-(2-phenylethyl)piperidine;ethane;methane;1-(2-phenylethyl)piperidin-4-one;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;propanoyl chloride.
What is the SMILES notation for aniline;4-benzyl-1-(2-phenylethyl)piperidine;ethane;methane;1-(2-phenylethyl)piperidin-4-one;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;propanoyl chloride?
The canonical SMILES for aniline;4-benzyl-1-(2-phenylethyl)piperidine;ethane;methane;1-(2-phenylethyl)piperidin-4-one;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;propanoyl chloride is C.CC.CC.CC.CC.CC.CC.CCC(=O)Cl.CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Nc1ccccc1.O=C1CCN(CCc2ccccc2)CC1.c1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of aniline;4-benzyl-1-(2-phenylethyl)piperidine;ethane;methane;1-(2-phenylethyl)piperidin-4-one;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;propanoyl chloride?
The InChIKey is NRCDTMYJUGKPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O.C20H25N.C13H17NO.C6H7N.C3H5ClO.6C2H6.CH4/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;1-3-7-18(8-4-1)11-14-21-15-12-20(13-16-21)17-19-9-5-2-6-10-19;15-13-7-10-14(11-8-13)9-6-12-4-2-1-3-5-12;7-6-4-2-1-3-5-6;1-2-3(4)5;6*1-2;/h3-12,21H,2,13-18H2,1H3;1-10,20H,11-17H2;1-5H,6-11H2;1-5H,7H2;2H2,1H3;6*1-2H3;1H4.
What are the key properties of aniline;4-benzyl-1-(2-phenylethyl)piperidine;ethane;methane;1-(2-phenylethyl)piperidin-4-one;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;propanoyl chloride?
aniline;4-benzyl-1-(2-phenylethyl)piperidine;ethane;methane;1-(2-phenylethyl)piperidin-4-one;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;propanoyl chloride has a molecular weight of 1201.31 g/mol, XLogP of 19.44, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;4-benzyl-1-(2-phenylethyl)piperidine;ethane;methane;1-(2-phenylethyl)piperidin-4-one;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;propanoyl chloride is sourced from PubChem (CID 159860654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).