methane;N-(3-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[3-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate

C45H57BrN4O8 — CID 159536827

IUPACmethane;N-(3-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[3-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
SMILESC.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(OC)c2)cc1.COc1cccc(NC(=O)N2CCCCC2)c1
InChIInChI=1S/C22H26N2O4.C13H18N2O2.C9H9BrO2.CH4/c1-27-20-8-6-7-19(15-20)24(22(26)23-13-4-3-5-14-23)16-17-9-11-18(12-10-17)21(25)28-2;1-17-12-7-5-6-11(10-12)14-13(16)15-8-3-2-4-9-15;1-12-9(11)8-4-2-7(6-10)3-5-8;/h6-12,15H,3-5,13-14,16H2,1-2H3;5-7,10H,2-4,8-9H2,1H3,(H,14,16);2-5H,6H2,1H3;1H4
InChIKeyMDRVGCMJQVVOHQ-UHFFFAOYSA-N
MW861.88 g/mol
LogP9.81
Rot. Bonds9

About methane;N-(3-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[3-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate

methane;N-(3-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[3-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate (PubChem CID 159536827) has the molecular formula C45H57BrN4O8 and a molecular weight of 861.88 g/mol. Its IUPAC name is methane;N-(3-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[3-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate.

Molecular Properties

Compound Namemethane;N-(3-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[3-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
PubChem CID159536827
Molecular FormulaC45H57BrN4O8
Molecular Weight861.88 g/mol
Exact Mass860.34
IUPAC Namemethane;N-(3-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[3-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
SMILESC.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(OC)c2)cc1.COc1cccc(NC(=O)N2CCCCC2)c1
InChIInChI=1S/C22H26N2O4.C13H18N2O2.C9H9BrO2.CH4/c1-27-20-8-6-7-19(15-20)24(22(26)23-13-4-3-5-14-23)16-17-9-11-18(12-10-17)21(25)28-2;1-17-12-7-5-6-11(10-12)14-13(16)15-8-3-2-4-9-15;1-12-9(11)8-4-2-7(6-10)3-5-8;/h6-12,15H,3-5,13-14,16H2,1-2H3;5-7,10H,2-4,8-9H2,1H3,(H,14,16);2-5H,6H2,1H3;1H4
InChIKeyMDRVGCMJQVVOHQ-UHFFFAOYSA-N
XLogP9.81
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.88
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[2-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 161268306
methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160695024
methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate
CID 158775998
methyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 158523107
methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
CID 134584224
methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate
CID 159214517
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate
CID 160602978
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
CID 140894306
methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate
CID 154989760
methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide
CID 175784630

Frequently Asked Questions

What is the IUPAC name of methane;N-(3-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[3-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?
The IUPAC name of methane;N-(3-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[3-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate (CID 159536827) is methane;N-(3-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[3-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate.
What is the SMILES notation for methane;N-(3-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[3-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?
The canonical SMILES for methane;N-(3-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[3-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate is C.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(OC)c2)cc1.COc1cccc(NC(=O)N2CCCCC2)c1.
What is the InChIKey of methane;N-(3-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[3-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?
The InChIKey is MDRVGCMJQVVOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4.C13H18N2O2.C9H9BrO2.CH4/c1-27-20-8-6-7-19(15-20)24(22(26)23-13-4-3-5-14-23)16-17-9-11-18(12-10-17)21(25)28-2;1-17-12-7-5-6-11(10-12)14-13(16)15-8-3-2-4-9-15;1-12-9(11)8-4-2-7(6-10)3-5-8;/h6-12,15H,3-5,13-14,16H2,1-2H3;5-7,10H,2-4,8-9H2,1H3,(H,14,16);2-5H,6H2,1H3;1H4.
What are the key properties of methane;N-(3-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[3-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?
methane;N-(3-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[3-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate has a molecular weight of 861.88 g/mol, XLogP of 9.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-(3-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[3-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate is sourced from PubChem (CID 159536827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).