CID 162092395

C123H184BBrClK2N9NaO14 — CID 162092395

IUPAC—
SMILESBrCCc1ccccc1.C.C.CCC(=O)Cl.CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.CO.COC.COC.COC.COC.COC.Cc1ccccc1.Cc1ccccc1.Nc1ccccc1.Nc1ccccc1.O=C1CCN(CCc2ccccc2)CC1.O=C1CCN(CCc2ccccc2)CC1.O=C1CCNCC1.O=CO[O-].[B].[H-].[H-].[K+].[K+].[Na+].c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O.C19H24N2.2C13H17NO.C8H9Br.2C7H8.2C6H7N.C5H9NO.C3H5ClO.5C2H6O.CH2O3.CH4O.2CH4.B.2K.Na.2H/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;1-3-7-17(8-4-1)11-14-21-15-12-19(13-16-21)20-18-9-5-2-6-10-18;2*15-13-7-10-14(11-8-13)9-6-12-4-2-1-3-5-12;9-7-6-8-4-2-1-3-5-8;2*1-7-5-3-2-4-6-7;2*7-6-4-2-1-3-5-6;7-5-1-3-6-4-2-5;1-2-3(4)5;5*1-3-2;2-1-4-3;1-2;;;;;;;;/h3-12,21H,2,13-18H2,1H3;1-10,19-20H,11-16H2;2*1-5H,6-11H2;1-5H,6-7H2;2*2-6H,1H3;2*1-5H,7H2;6H,1-4H2;2H2,1H3;5*1-2H3;1,3H;2H,1H3;2*1H4;;;;;;/q;;;;;;;;;;;;;;;;;;;;;3*+1;2*-1/p-1
InChIKeyHNYMBOGZFVPMKZ-UHFFFAOYSA-M
MW2240.23 g/mol
LogP13.47
Rot. Bonds21

About CID 162092395

CID 162092395 (PubChem CID 162092395) has the molecular formula C123H184BBrClK2N9NaO14 and a molecular weight of 2240.23 g/mol.

Molecular Properties

Compound NameCID 162092395
PubChem CID162092395
Molecular FormulaC123H184BBrClK2N9NaO14
Molecular Weight2240.23 g/mol
Exact Mass2237.21
IUPAC Name—
SMILESBrCCc1ccccc1.C.C.CCC(=O)Cl.CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.CO.COC.COC.COC.COC.COC.Cc1ccccc1.Cc1ccccc1.Nc1ccccc1.Nc1ccccc1.O=C1CCN(CCc2ccccc2)CC1.O=C1CCN(CCc2ccccc2)CC1.O=C1CCNCC1.O=CO[O-].[B].[H-].[H-].[K+].[K+].[Na+].c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O.C19H24N2.2C13H17NO.C8H9Br.2C7H8.2C6H7N.C5H9NO.C3H5ClO.5C2H6O.CH2O3.CH4O.2CH4.B.2K.Na.2H/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;1-3-7-17(8-4-1)11-14-21-15-12-19(13-16-21)20-18-9-5-2-6-10-18;2*15-13-7-10-14(11-8-13)9-6-12-4-2-1-3-5-12;9-7-6-8-4-2-1-3-5-8;2*1-7-5-3-2-4-6-7;2*7-6-4-2-1-3-5-6;7-5-1-3-6-4-2-5;1-2-3(4)5;5*1-3-2;2-1-4-3;1-2;;;;;;;;/h3-12,21H,2,13-18H2,1H3;1-10,19-20H,11-16H2;2*1-5H,6-11H2;1-5H,6-7H2;2*2-6H,1H3;2*1-5H,7H2;6H,1-4H2;2H2,1H3;5*1-2H3;1,3H;2H,1H3;2*1H4;;;;;;/q;;;;;;;;;;;;;;;;;;;;;3*+1;2*-1/p-1
InChIKeyHNYMBOGZFVPMKZ-UHFFFAOYSA-M
XLogP13.47
TPSA293.39 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002240.23
LogP ≤ 513.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Related Compounds

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
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
but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 68613507
N-[1-[2-(3-aminophenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 25110126
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide sulfate
CID 53341505
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide azide
CID 126650510
methyl 4-methylbenzenesulfonate;N-[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 158112352
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
N-[1-[2-[4-(methanethioylamino)phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 154953055
(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
CID 6445104

Frequently Asked Questions

What is the IUPAC name of CID 162092395?
The IUPAC name of CID 162092395 (CID 162092395) is not available.
What is the SMILES notation for CID 162092395?
The canonical SMILES for CID 162092395 is BrCCc1ccccc1.C.C.CCC(=O)Cl.CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.CO.COC.COC.COC.COC.COC.Cc1ccccc1.Cc1ccccc1.Nc1ccccc1.Nc1ccccc1.O=C1CCN(CCc2ccccc2)CC1.O=C1CCN(CCc2ccccc2)CC1.O=C1CCNCC1.O=CO[O-].[B].[H-].[H-].[K+].[K+].[Na+].c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1.
What is the InChIKey of CID 162092395?
The InChIKey is HNYMBOGZFVPMKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28N2O.C19H24N2.2C13H17NO.C8H9Br.2C7H8.2C6H7N.C5H9NO.C3H5ClO.5C2H6O.CH2O3.CH4O.2CH4.B.2K.Na.2H/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;1-3-7-17(8-4-1)11-14-21-15-12-19(13-16-21)20-18-9-5-2-6-10-18;2*15-13-7-10-14(11-8-13)9-6-12-4-2-1-3-5-12;9-7-6-8-4-2-1-3-5-8;2*1-7-5-3-2-4-6-7;2*7-6-4-2-1-3-5-6;7-5-1-3-6-4-2-5;1-2-3(4)5;5*1-3-2;2-1-4-3;1-2;;;;;;;;/h3-12,21H,2,13-18H2,1H3;1-10,19-20H,11-16H2;2*1-5H,6-11H2;1-5H,6-7H2;2*2-6H,1H3;2*1-5H,7H2;6H,1-4H2;2H2,1H3;5*1-2H3;1,3H;2H,1H3;2*1H4;;;;;;/q;;;;;;;;;;;;;;;;;;;;;3*+1;2*-1/p-1.
What are the key properties of CID 162092395?
CID 162092395 has a molecular weight of 2240.23 g/mol, XLogP of 13.47, 21 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162092395 is sourced from PubChem (CID 162092395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).