N-(4-bromopentyl)-3,4,5-trimethoxybenzamide

C15H22BrNO4 — CID 106131338

IUPACN-(4-bromopentyl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCCC(C)Br)cc(OC)c1OC
InChIInChI=1S/C15H22BrNO4/c1-10(16)6-5-7-17-15(18)11-8-12(19-2)14(21-4)13(9-11)20-3/h8-10H,5-7H2,1-4H3,(H,17,18)
InChIKeyLYAUFQWTHPWMKJ-UHFFFAOYSA-N
MW360.25 g/mol
LogP3.01
Rot. Bonds8

About N-(4-bromopentyl)-3,4,5-trimethoxybenzamide

N-(4-bromopentyl)-3,4,5-trimethoxybenzamide (PubChem CID 106131338) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is N-(4-bromopentyl)-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(4-bromopentyl)-3,4,5-trimethoxybenzamide
PubChem CID106131338
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC NameN-(4-bromopentyl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCCC(C)Br)cc(OC)c1OC
InChIInChI=1S/C15H22BrNO4/c1-10(16)6-5-7-17-15(18)11-8-12(19-2)14(21-4)13(9-11)20-3/h8-10H,5-7H2,1-4H3,(H,17,18)
InChIKeyLYAUFQWTHPWMKJ-UHFFFAOYSA-N
XLogP3.01
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-[(3,4,5-trimethoxybenzoyl)amino]butanoate
CID 3092235
N-decyl-3,4,5-trimethoxybenzamide
CID 5067444
N-(4-amino-4-oxobutyl)-3,4,5-trimethoxybenzamide
CID 5235271
N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide
CID 2315964
dimethyl-[3-[(3,4,5-trimethoxybenzoyl)amino]propyl]azanium
CID 2315963
methyl N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]carbamate
CID 108570777
N-(3-hydroxypentyl)-3,4,5-trimethoxybenzamide
CID 115703422
8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid
CID 22040273
6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid
CID 30627
N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide
CID 108538157
3,4,5-trimethoxy-N-(3-phenylbutyl)benzamide
CID 110357561
2-methylpropyl N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]carbamate
CID 108570771

Frequently Asked Questions

What is the IUPAC name of N-(4-bromopentyl)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-(4-bromopentyl)-3,4,5-trimethoxybenzamide (CID 106131338) is N-(4-bromopentyl)-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(4-bromopentyl)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-(4-bromopentyl)-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCCC(C)Br)cc(OC)c1OC.
What is the InChIKey of N-(4-bromopentyl)-3,4,5-trimethoxybenzamide?
The InChIKey is LYAUFQWTHPWMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-10(16)6-5-7-17-15(18)11-8-12(19-2)14(21-4)13(9-11)20-3/h8-10H,5-7H2,1-4H3,(H,17,18).
What are the key properties of N-(4-bromopentyl)-3,4,5-trimethoxybenzamide?
N-(4-bromopentyl)-3,4,5-trimethoxybenzamide has a molecular weight of 360.25 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromopentyl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 106131338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).