N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide;1,4-dimethylpyridin-2-one

C28H40BrN3O3 — CID 143888508

IUPACN-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide;1,4-dimethylpyridin-2-one
SMILESCOCCCc1cc(CN(C(=O)C2CCCNC2)C2CC2)cc(Br)c1C.Cc1ccn(C)c(=O)c1
InChIInChI=1S/C21H31BrN2O2.C7H9NO/c1-15-17(6-4-10-26-2)11-16(12-20(15)22)14-24(19-7-8-19)21(25)18-5-3-9-23-13-18;1-6-3-4-8(2)7(9)5-6/h11-12,18-19,23H,3-10,13-14H2,1-2H3;3-5H,1-2H3
InChIKeyKTAGNHLEYXDSJI-UHFFFAOYSA-N
MW546.55 g/mol
LogP4.52
Rot. Bonds8

About N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide;1,4-dimethylpyridin-2-one

N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide;1,4-dimethylpyridin-2-one (PubChem CID 143888508) has the molecular formula C28H40BrN3O3 and a molecular weight of 546.55 g/mol. Its IUPAC name is N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide;1,4-dimethylpyridin-2-one.

Molecular Properties

Compound NameN-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide;1,4-dimethylpyridin-2-one
PubChem CID143888508
Molecular FormulaC28H40BrN3O3
Molecular Weight546.55 g/mol
Exact Mass545.23
IUPAC NameN-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide;1,4-dimethylpyridin-2-one
SMILESCOCCCc1cc(CN(C(=O)C2CCCNC2)C2CC2)cc(Br)c1C.Cc1ccn(C)c(=O)c1
InChIInChI=1S/C21H31BrN2O2.C7H9NO/c1-15-17(6-4-10-26-2)11-16(12-20(15)22)14-24(19-7-8-19)21(25)18-5-3-9-23-13-18;1-6-3-4-8(2)7(9)5-6/h11-12,18-19,23H,3-10,13-14H2,1-2H3;3-5H,1-2H3
InChIKeyKTAGNHLEYXDSJI-UHFFFAOYSA-N
XLogP4.52
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide;1,4-dimethylpyridin-2-one with MolForge

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Related Compounds

N-[[3-bromo-5-(3-ethoxypropyl)-4-methylphenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide
CID 143888439
(3R)-N-[[3-bromo-5-(3-hydroxypropyl)-4-methylphenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide
CID 70952997
N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide;hydrochloride
CID 66896692
(3S,4R)-N-[[3-bromo-5-[3-(difluoromethoxy)propyl]-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 66897037
N-cyclopropyl-N-[[2,3-difluoro-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide;1-methylpyridin-2-one
CID 143888521
N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylsulfanylphenyl]methyl]piperidine-3-carboxamide
CID 143888515
(3R)-N-cyclopropyl-N-[[3-(2-methoxyethyl)naphthalen-1-yl]methyl]piperidine-3-carboxamide
CID 70952975
(3S,4R)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 67062218
(3S,4R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 66896625
(3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 58170937
(3R)-N-[(2-bromophenyl)methyl]-N-cyclopropylpiperidine-3-carboxamide
CID 81128811
N-[(3-bromophenyl)methyl]-N-cyclopropylpiperidine-3-carboxamide;hydrochloride
CID 119284886

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide;1,4-dimethylpyridin-2-one?
The IUPAC name of N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide;1,4-dimethylpyridin-2-one (CID 143888508) is N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide;1,4-dimethylpyridin-2-one.
What is the SMILES notation for N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide;1,4-dimethylpyridin-2-one?
The canonical SMILES for N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide;1,4-dimethylpyridin-2-one is COCCCc1cc(CN(C(=O)C2CCCNC2)C2CC2)cc(Br)c1C.Cc1ccn(C)c(=O)c1.
What is the InChIKey of N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide;1,4-dimethylpyridin-2-one?
The InChIKey is KTAGNHLEYXDSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN2O2.C7H9NO/c1-15-17(6-4-10-26-2)11-16(12-20(15)22)14-24(19-7-8-19)21(25)18-5-3-9-23-13-18;1-6-3-4-8(2)7(9)5-6/h11-12,18-19,23H,3-10,13-14H2,1-2H3;3-5H,1-2H3.
What are the key properties of N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide;1,4-dimethylpyridin-2-one?
N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide;1,4-dimethylpyridin-2-one has a molecular weight of 546.55 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide;1,4-dimethylpyridin-2-one is sourced from PubChem (CID 143888508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).