[2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-bromophenoxy)acetate

C18H19BrN2O4 — CID 122714595

IUPAC[2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-bromophenoxy)acetate
SMILESCC(C)(COC(=O)COc1ccc(Br)cc1)NC(=O)c1ccncc1
InChIInChI=1S/C18H19BrN2O4/c1-18(2,21-17(23)13-7-9-20-10-8-13)12-25-16(22)11-24-15-5-3-14(19)4-6-15/h3-10H,11-12H2,1-2H3,(H,21,23)
InChIKeyPASKBAOEWOPBBO-UHFFFAOYSA-N
MW407.26 g/mol
LogP2.97
Rot. Bonds7

About [2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-bromophenoxy)acetate

[2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-bromophenoxy)acetate (PubChem CID 122714595) has the molecular formula C18H19BrN2O4 and a molecular weight of 407.26 g/mol. Its IUPAC name is [2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-bromophenoxy)acetate
PubChem CID122714595
Molecular FormulaC18H19BrN2O4
Molecular Weight407.26 g/mol
Exact Mass406.05
IUPAC Name[2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-bromophenoxy)acetate
SMILESCC(C)(COC(=O)COc1ccc(Br)cc1)NC(=O)c1ccncc1
InChIInChI=1S/C18H19BrN2O4/c1-18(2,21-17(23)13-7-9-20-10-8-13)12-25-16(22)11-24-15-5-3-14(19)4-6-15/h3-10H,11-12H2,1-2H3,(H,21,23)
InChIKeyPASKBAOEWOPBBO-UHFFFAOYSA-N
XLogP2.97
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-methoxyphenoxy)acetate;hydrochloride
CID 122714602
[2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(2,4,6-trimethylphenoxy)acetate;hydrochloride
CID 122714596
2-(pyridine-4-carbonylamino)ethyl 2-(4-tert-butylphenoxy)acetate
CID 3405696
N-(2-methylbutan-2-yl)-4-(pyridin-4-ylmethoxy)benzamide
CID 37133440
4-methyl-4-(pyridine-4-carbonylamino)pentanoic acid
CID 62043256
2-(pyridine-4-carbonylamino)ethyl 2-(4-chlorophenoxy)acetate
CID 3405272
4-(2-amino-2-oxoethoxy)-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 115869881
methyl 2-pyridin-4-yloxyacetate
CID 90026078
[(4-chlorobenzoyl)amino] 2-(4-bromophenoxy)acetate
CID 30075448
4-bromo-N-(1-chloro-2-methylpropan-2-yl)benzamide
CID 114295185
3-(4-bromophenoxy)-1-pyridin-4-ylpropan-1-one
CID 54971367
N-[2-(4-methoxyphenyl)propan-2-yl]pyridine-4-carboxamide
CID 110444865

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-bromophenoxy)acetate (CID 122714595) is [2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-bromophenoxy)acetate is CC(C)(COC(=O)COc1ccc(Br)cc1)NC(=O)c1ccncc1.
What is the InChIKey of [2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-bromophenoxy)acetate?
The InChIKey is PASKBAOEWOPBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4/c1-18(2,21-17(23)13-7-9-20-10-8-13)12-25-16(22)11-24-15-5-3-14(19)4-6-15/h3-10H,11-12H2,1-2H3,(H,21,23).
What are the key properties of [2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-bromophenoxy)acetate?
[2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-bromophenoxy)acetate has a molecular weight of 407.26 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 122714595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).