N-(2-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[2-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate

C44H53BrN4O8 — CID 161268306

IUPACN-(2-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[2-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccccc2OC)cc1.COc1ccccc1NC(=O)N1CCCCC1
InChIInChI=1S/C22H26N2O4.C13H18N2O2.C9H9BrO2/c1-27-20-9-5-4-8-19(20)24(22(26)23-14-6-3-7-15-23)16-17-10-12-18(13-11-17)21(25)28-2;1-17-12-8-4-3-7-11(12)14-13(16)15-9-5-2-6-10-15;1-12-9(11)8-4-2-7(6-10)3-5-8/h4-5,8-13H,3,6-7,14-16H2,1-2H3;3-4,7-8H,2,5-6,9-10H2,1H3,(H,14,16);2-5H,6H2,1H3
InChIKeyVDMBNCFWNOFFQO-UHFFFAOYSA-N
MW845.83 g/mol
LogP9.18
Rot. Bonds9

About N-(2-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[2-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate

N-(2-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[2-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate (PubChem CID 161268306) has the molecular formula C44H53BrN4O8 and a molecular weight of 845.83 g/mol. Its IUPAC name is N-(2-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[2-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate.

Molecular Properties

Compound NameN-(2-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[2-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
PubChem CID161268306
Molecular FormulaC44H53BrN4O8
Molecular Weight845.83 g/mol
Exact Mass844.30
IUPAC NameN-(2-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[2-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccccc2OC)cc1.COc1ccccc1NC(=O)N1CCCCC1
InChIInChI=1S/C22H26N2O4.C13H18N2O2.C9H9BrO2/c1-27-20-9-5-4-8-19(20)24(22(26)23-14-6-3-7-15-23)16-17-10-12-18(13-11-17)21(25)28-2;1-17-12-8-4-3-7-11(12)14-13(16)15-9-5-2-6-10-15;1-12-9(11)8-4-2-7(6-10)3-5-8/h4-5,8-13H,3,6-7,14-16H2,1-2H3;3-4,7-8H,2,5-6,9-10H2,1H3,(H,14,16);2-5H,6H2,1H3
InChIKeyVDMBNCFWNOFFQO-UHFFFAOYSA-N
XLogP9.18
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.83
LogP ≤ 59.18
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

methane;N-(3-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[3-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 159536827
methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160695024
N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate
CID 159182474
N-(2-methoxyphenyl)-4-(piperidine-1-carbonyl)piperidine-1-carboxamide
CID 27869689
methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
CID 134584224
N-(2-methoxyphenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 140894116
4-cycloheptyl-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 113110513
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
N-(2-methoxyphenyl)-4-(piperidin-1-ylmethyl)piperidine-1-carboxamide
CID 126459311
N-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide
CID 104848512
4-[(4-chlorophenyl)methyl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 24612351
4-(azepan-1-ylmethyl)-N-(2-methoxyphenyl)benzamide
CID 43920267

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[2-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?
The IUPAC name of N-(2-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[2-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate (CID 161268306) is N-(2-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[2-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate.
What is the SMILES notation for N-(2-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[2-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?
The canonical SMILES for N-(2-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[2-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate is COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccccc2OC)cc1.COc1ccccc1NC(=O)N1CCCCC1.
What is the InChIKey of N-(2-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[2-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?
The InChIKey is VDMBNCFWNOFFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4.C13H18N2O2.C9H9BrO2/c1-27-20-9-5-4-8-19(20)24(22(26)23-14-6-3-7-15-23)16-17-10-12-18(13-11-17)21(25)28-2;1-17-12-8-4-3-7-11(12)14-13(16)15-9-5-2-6-10-15;1-12-9(11)8-4-2-7(6-10)3-5-8/h4-5,8-13H,3,6-7,14-16H2,1-2H3;3-4,7-8H,2,5-6,9-10H2,1H3,(H,14,16);2-5H,6H2,1H3.
What are the key properties of N-(2-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[2-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?
N-(2-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[2-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate has a molecular weight of 845.83 g/mol, XLogP of 9.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[2-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate is sourced from PubChem (CID 161268306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).